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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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_360-7ed41786/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_360-7ed41786/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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -380.281227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.281227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.961340 (E_RNA) where: Base-Base interactions energy: -291.429 where: short stacking energy: -84.140 Base-Backbone interact. energy: -0.622 local terms energy: -96.911039 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 8.680 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -383.187638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.187638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.836253 (E_RNA) where: Base-Base interactions energy: -279.633 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.132 local terms energy: -111.095138 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -348.982847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.982847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.989480 (E_RNA) where: Base-Base interactions energy: -255.463 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.274 local terms energy: -108.251838 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 15.007 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -373.404703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.638603 (E_RNA) where: Base-Base interactions energy: -295.828 where: short stacking energy: -100.275 Base-Backbone interact. energy: 0.251 local terms energy: -85.061154 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -26.539 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: 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -416.163761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.163761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.712451 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -109.110 Base-Backbone interact. energy: -1.382 local terms energy: -126.894572 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -372.966743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.966743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148353 (E_RNA) where: Base-Base interactions energy: -279.381 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.158 local terms energy: -106.741054 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 13.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -418.964334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.964334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.183580 (E_RNA) where: Base-Base interactions energy: -316.901 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.120 local terms energy: -115.181364 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -404.442751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.442751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.517257 (E_RNA) where: Base-Base interactions energy: -322.718 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.778 local terms energy: -89.240176 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -389.219279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.219279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.759563 (E_RNA) where: Base-Base interactions energy: -292.585 where: short stacking energy: -94.699 Base-Backbone interact. energy: -1.438 local terms energy: -99.737288 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -403.171642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.171642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.322391 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.561 local terms energy: -110.666159 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -424.214888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.214888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.347017 (E_RNA) where: Base-Base interactions energy: -339.499 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.431 local terms energy: -93.416833 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -450.370645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.370645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.143063 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.492 local terms energy: -130.129183 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -382.485084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.485084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.713656 (E_RNA) where: Base-Base interactions energy: -273.919 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.189 local terms energy: -118.917589 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -459.764070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.764070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.265910 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.146 local terms energy: -119.046625 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -372.048474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.048474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.092217 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.739 local terms energy: -105.152723 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 10.044 (S_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: 5 Temperature: 1.150000 Total energy: -413.277744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.973566 (E_RNA) where: Base-Base interactions energy: -305.237 where: short stacking energy: -106.778 Base-Backbone interact. energy: 1.817 local terms energy: -118.553478 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -400.238371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.798802 (E_RNA) where: Base-Base interactions energy: -289.625 where: short stacking energy: -101.398 Base-Backbone interact. energy: -0.886 local terms energy: -119.288062 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -427.599011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.599011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.878767 (E_RNA) where: Base-Base interactions energy: -329.141 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.453 local terms energy: -102.285107 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -436.496758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.496758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.799521 (E_RNA) where: Base-Base interactions energy: -339.161 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.100 local terms energy: -101.538370 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 4.303 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -409.461377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.461377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.977405 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.570 local terms energy: -101.070417 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -444.439861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.439861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.880573 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -105.040 Base-Backbone interact. energy: 1.056 local terms energy: -132.265262 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -492.527625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.527625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.476415 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.255 local terms energy: -129.273757 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -399.406957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.406957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.503497 (E_RNA) where: Base-Base interactions energy: -296.204 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.118 local terms energy: -109.987721 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -428.212725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.212725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.479855 (E_RNA) where: Base-Base interactions energy: -306.152 where: short stacking energy: -117.812 Base-Backbone interact. energy: -0.131 local terms energy: -131.196834 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -396.774490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.774490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.568388 (E_RNA) where: Base-Base interactions energy: -306.439 where: short stacking energy: -111.197 Base-Backbone interact. energy: 0.198 local terms energy: -104.440578 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -465.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.832412 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -124.736 Base-Backbone interact. energy: -1.225 local terms energy: -108.244336 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -429.400837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.623582 (E_RNA) where: Base-Base interactions energy: -323.599 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.338 local terms energy: -106.686135 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -463.039801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.039801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.563710 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.163 local terms energy: -117.777369 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 9.524 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -422.672891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.596828 (E_RNA) where: Base-Base interactions energy: -307.360 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.157 local terms energy: -126.384293 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -493.711917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.711917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.759802 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.320 local terms energy: -129.633819 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -434.681958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.681958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.922935 (E_RNA) where: Base-Base interactions energy: -318.024 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.211 local terms energy: -125.687315 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 9.241 (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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -494.318614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.318614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.891576 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.349 local terms energy: -135.062457 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -417.507236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.507236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.572240 (E_RNA) where: Base-Base interactions energy: -306.786 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.074 local terms energy: -116.814473 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -486.274550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.274550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.748143 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.407 local terms energy: -113.892546 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -416.887494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.682661 (E_RNA) where: Base-Base interactions energy: -332.078 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.051 local terms energy: -90.553810 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -474.855865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.855865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.289463 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.769 local terms energy: -124.022972 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -432.303959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.882060 (E_RNA) where: Base-Base interactions energy: -330.673 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.544 local terms energy: -106.664626 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -31.477 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -438.661739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.089650 (E_RNA) where: Base-Base interactions energy: -318.487 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.794 local terms energy: -126.907093 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -500.359105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532350 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.133 local terms energy: -134.941307 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -490.249767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.249767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130744 (E_RNA) where: Base-Base interactions energy: -365.136 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.270 local terms energy: -133.307368 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -431.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.386414 (E_RNA) where: Base-Base interactions energy: -319.743 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.004 local terms energy: -120.639154 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 8.759 (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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -530.226003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.226003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930252 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.420 local terms energy: -136.934187 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -385.557191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.956191 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -101.483 Base-Backbone interact. energy: -0.826 local terms energy: -103.741005 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 6.399 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -469.616226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.616226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.663908 (E_RNA) where: Base-Base interactions energy: -357.574 where: short stacking energy: -131.885 Base-Backbone interact. energy: -0.138 local terms energy: -115.951921 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -440.413640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.413640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.617774 (E_RNA) where: Base-Base interactions energy: -331.647 where: short stacking energy: -109.472 Base-Backbone interact. energy: 0.225 local terms energy: -114.911101 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.473991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.473991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.926101 (E_RNA) where: Base-Base interactions energy: -320.904 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.723 local terms energy: -111.298900 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -420.469200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.469200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.823470 (E_RNA) where: Base-Base interactions energy: -308.926 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.653 local terms energy: -117.244454 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -492.555941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028428 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.302 local terms energy: -138.018919 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 7.472 (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: 9 Temperature: 0.950000 Total energy: -503.775390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.775390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025000 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.570 local terms energy: -136.685056 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -541.879460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.879460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979661 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.169 local terms energy: -138.639286 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -41.822 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -428.172652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.172652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.500422 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -97.375 Base-Backbone interact. energy: 2.395 local terms energy: -118.134515 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -474.189695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.189695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218982 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -135.352 Base-Backbone interact. energy: -0.160 local terms energy: -121.725345 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -386.760487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.070483 (E_RNA) where: Base-Base interactions energy: -289.310 where: short stacking energy: -89.618 Base-Backbone interact. energy: 2.709 local terms energy: -107.469451 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -458.486082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.486082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.484274 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -132.548 Base-Backbone interact. energy: -0.038 local terms energy: -113.258078 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 4.998 (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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -455.148798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.148798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.337128 (E_RNA) where: Base-Base interactions energy: -337.814 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.115 local terms energy: -120.408537 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -28.382 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -413.882961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.882961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.017885 (E_RNA) where: Base-Base interactions energy: -299.546 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.511 local terms energy: -124.960236 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -505.096983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.096983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.076838 (E_RNA) where: Base-Base interactions energy: -372.862 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.945 local terms energy: -138.269868 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 6.980 (S_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: 10 Temperature: 0.950000 Total energy: -495.922776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755720 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -129.430 Base-Backbone interact. energy: -0.695 local terms energy: -142.708366 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 6.833 (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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -548.231108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.231108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424245 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.007 local terms energy: -149.444426 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -41.613 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.049082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339520 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.408 local terms energy: -128.768713 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -499.976673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.976673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891824 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.999 local terms energy: -130.184833 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 6.915 (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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -415.975811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.523040 (E_RNA) where: Base-Base interactions energy: -305.890 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.017 local terms energy: -116.616022 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -466.005905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.005905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.189059 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -124.587 Base-Backbone interact. energy: 0.327 local terms energy: -129.866955 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -378.422965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.422965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.576113 (E_RNA) where: Base-Base interactions energy: -278.504 where: short stacking energy: -102.889 Base-Backbone interact. energy: 1.101 local terms energy: -112.172483 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -427.011515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.011515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.265396 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.549 local terms energy: -106.439661 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -416.904981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.904981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.635080 (E_RNA) where: Base-Base interactions energy: -316.459 where: short stacking energy: -123.053 Base-Backbone interact. energy: -0.562 local terms energy: -106.614875 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -510.926809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.363075 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.217 local terms energy: -136.806021 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -560.760872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.760872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861221 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.048 local terms energy: -144.488027 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -43.061 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -484.831964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.831964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.634076 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.491 local terms energy: -140.862145 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 9.802 (S_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: 11 Temperature: 1.050000 Total energy: -489.837938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159848 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.249 local terms energy: -134.099621 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -484.973746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.973746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.433734 (E_RNA) where: Base-Base interactions energy: -361.756 where: short stacking energy: -128.605 Base-Backbone interact. energy: -1.080 local terms energy: -125.597792 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -492.399362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.399362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497230 (E_RNA) where: Base-Base interactions energy: -359.893 where: short stacking energy: -124.464 Base-Backbone interact. energy: -0.023 local terms energy: -137.581162 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -443.400978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.452005 (E_RNA) where: Base-Base interactions energy: -324.160 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.159 local terms energy: -131.133098 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -431.453896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.453896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.911338 (E_RNA) where: Base-Base interactions energy: -316.299 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.370 local terms energy: -128.242252 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 13.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -365.437223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.437223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160850 (E_RNA) where: Base-Base interactions energy: -268.336 where: short stacking energy: -101.893 Base-Backbone interact. energy: -1.341 local terms energy: -106.484258 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 10.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -442.970724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.970724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.839828 (E_RNA) where: Base-Base interactions energy: -331.649 where: short stacking energy: -122.328 Base-Backbone interact. energy: 0.281 local terms energy: -113.471821 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. 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: -570.669154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340822 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.103 local terms energy: -148.586788 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -497.784408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.784408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.293885 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -137.114 Base-Backbone interact. energy: -1.596 local terms energy: -140.259442 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 11.509 (S_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: 12 Temperature: 1.000000 Total energy: -494.799274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.267789 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -126.293 Base-Backbone interact. energy: 0.544 local terms energy: -136.415747 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -480.180497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.640823 (E_RNA) where: Base-Base interactions energy: -347.166 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.064 local terms energy: -139.410614 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 6.460 (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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -507.918145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.918145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.585159 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.481 local terms energy: -133.639949 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 8.667 (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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -483.373170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.373170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.467240 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.002 local terms energy: -130.802000 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -441.904832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.904832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202046 (E_RNA) where: Base-Base interactions energy: -332.298 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.412 local terms energy: -117.492636 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 8.297 (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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -410.672935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.672935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.859624 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.643 local terms energy: -101.335277 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -454.018766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.018766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.283609 (E_RNA) where: Base-Base interactions energy: -353.049 where: short stacking energy: -120.172 Base-Backbone interact. energy: 0.293 local terms energy: -103.527340 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 2.265 (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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -350.456215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.456215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512383 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -94.716 Base-Backbone interact. energy: 1.075 local terms energy: -111.467180 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 10.056 (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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -562.004644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594016 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.091 local terms energy: -145.887762 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -40.979 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -492.648051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.648051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.865924 (E_RNA) where: Base-Base interactions energy: -357.291 where: short stacking energy: -133.621 Base-Backbone interact. energy: 1.695 local terms energy: -144.270266 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -496.362547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470539 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -130.674 Base-Backbone interact. energy: 3.408 local terms energy: -125.844736 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 4.108 (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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -498.556650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.556650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.144158 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.137 local terms energy: -133.586856 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -487.005734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.128011 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.094 local terms energy: -137.508688 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -475.735069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.981076 (E_RNA) where: Base-Base interactions energy: -350.561 where: short stacking energy: -133.604 Base-Backbone interact. energy: -0.011 local terms energy: -132.409345 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -33.687 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -438.057329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.454533 (E_RNA) where: Base-Base interactions energy: -328.343 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.658 local terms energy: -117.453485 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -458.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.413403 (E_RNA) where: Base-Base interactions energy: -337.934 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.015 local terms energy: -123.464495 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -397.863265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.863265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.369029 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.813 local terms energy: -107.078992 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -354.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.735409 (E_RNA) where: Base-Base interactions energy: -257.182 where: short stacking energy: -98.173 Base-Backbone interact. energy: -0.189 local terms energy: -106.363921 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -554.143517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787623 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.686 local terms energy: -143.063837 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -505.921311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.274563 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.952 local terms energy: -138.356885 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -36.812 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -522.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094017 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.596 local terms energy: -132.217077 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -503.480898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.480898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.026773 (E_RNA) where: Base-Base interactions energy: -377.824 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.177 local terms energy: -128.025107 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -488.120343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.120343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604094 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.018 local terms energy: -120.625164 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 5.484 (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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.864620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.864620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.785732 (E_RNA) where: Base-Base interactions energy: -342.365 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.325 local terms energy: -140.850618 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -479.735346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.532486 (E_RNA) where: Base-Base interactions energy: -357.837 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.588 local terms energy: -122.107477 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -31.878 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -425.528424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.528424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.712976 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -123.424 Base-Backbone interact. energy: 0.688 local terms energy: -124.997925 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 14.185 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -388.390494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.390494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.076945 (E_RNA) where: Base-Base interactions energy: -300.172 where: short stacking energy: -96.737 Base-Backbone interact. energy: -1.156 local terms energy: -99.749150 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 12.686 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -328.379021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906954 (E_RNA) where: Base-Base interactions energy: -244.719 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.132 local terms energy: -99.056056 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. 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: -550.728029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576167 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.070 local terms energy: -145.379010 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -540.113183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452804 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.240 local terms energy: -147.546945 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -507.897318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.643598 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -146.201 Base-Backbone interact. energy: -1.274 local terms energy: -128.763617 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 9.746 (S_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: 15 Temperature: 1.050000 Total energy: -496.208845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.208845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.983974 (E_RNA) where: Base-Base interactions energy: -366.592 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.139 local terms energy: -136.252470 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -504.962597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.962597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843732 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -129.792 Base-Backbone interact. energy: 0.301 local terms energy: -130.586278 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -506.410360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845819 (E_RNA) where: Base-Base interactions energy: -368.410 where: short stacking energy: -140.622 Base-Backbone interact. energy: 0.750 local terms energy: -143.185499 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -463.712104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.712104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.233358 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -122.515 Base-Backbone interact. energy: -0.028 local terms energy: -133.022531 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 10.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -419.156853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.156853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.800830 (E_RNA) where: Base-Base interactions energy: -308.279 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.264 local terms energy: -119.257405 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -389.186108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.186108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.377414 (E_RNA) where: Base-Base interactions energy: -307.072 where: short stacking energy: -98.241 Base-Backbone interact. energy: -0.217 local terms energy: -87.088019 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -348.752723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.205282 (E_RNA) where: Base-Base interactions energy: -275.551 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.779 local terms energy: -85.875559 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 13.453 (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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -552.675645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.675645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855071 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.019 local terms energy: -141.553153 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -536.750185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.426868 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.203 local terms energy: -144.120926 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -521.230499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.230499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.948381 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.225 local terms energy: -135.744205 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -506.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050478 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.132 local terms energy: -142.288581 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 6.106 (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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -497.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805283 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -131.017 Base-Backbone interact. energy: 1.674 local terms energy: -125.264830 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -35.077 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: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -523.315048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.563484 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.477 local terms energy: -135.178303 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.248 (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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -471.331615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.865629 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.202 local terms energy: -123.131021 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -431.490631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.490631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.991164 (E_RNA) where: Base-Base interactions energy: -315.930 where: short stacking energy: -118.136 Base-Backbone interact. energy: 0.552 local terms energy: -122.340807 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -380.185661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.128197 (E_RNA) where: Base-Base interactions energy: -268.578 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.392 local terms energy: -120.270023 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -359.930057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.930057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.920251 (E_RNA) where: Base-Base interactions energy: -270.035 where: short stacking energy: -102.538 Base-Backbone interact. energy: 1.151 local terms energy: -103.036415 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -562.018880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060187 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.023 local terms energy: -149.250532 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -535.542427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161317 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -139.843 Base-Backbone interact. energy: 1.040 local terms energy: -153.968836 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -525.931141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.931141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.880567 (E_RNA) where: Base-Base interactions energy: -391.245 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.226 local terms energy: -139.410189 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -503.393645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.393645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.801150 (E_RNA) where: Base-Base interactions energy: -377.694 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.036 local terms energy: -131.071392 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 5.408 (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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -493.770917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.770917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.037943 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.243 local terms energy: -128.469113 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -33.053 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -475.630744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707783 (E_RNA) where: Base-Base interactions energy: -361.218 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.117 local terms energy: -121.572020 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -504.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070022 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -137.368 Base-Backbone interact. energy: 2.856 local terms energy: -131.007419 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -432.217480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.217480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.073666 (E_RNA) where: Base-Base interactions energy: -329.151 where: short stacking energy: -119.920 Base-Backbone interact. energy: 1.010 local terms energy: -113.932226 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -364.286317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.286317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.910706 (E_RNA) where: Base-Base interactions energy: -270.969 where: short stacking energy: -106.045 Base-Backbone interact. energy: 0.473 local terms energy: -105.547457 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -419.547833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.547833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.965446 (E_RNA) where: Base-Base interactions energy: -319.126 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.673 local terms energy: -111.166473 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 11.418 (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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -543.759211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042008 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.382 local terms energy: -150.866300 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -557.571468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.571468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652499 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.001 local terms energy: -141.290777 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -39.187 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -512.286457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.196793 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.023 local terms energy: -142.739528 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -33.779 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -523.563681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.563681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351597 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.564 local terms energy: -128.244840 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -506.105768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303465 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -130.143 Base-Backbone interact. energy: 0.442 local terms energy: -140.978242 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -35.577 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: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -483.077056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.203019 (E_RNA) where: Base-Base interactions energy: -356.681 where: short stacking energy: -123.324 Base-Backbone interact. energy: 0.984 local terms energy: -130.048674 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -481.661634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.661634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.280882 (E_RNA) where: Base-Base interactions energy: -357.558 where: short stacking energy: -138.303 Base-Backbone interact. energy: 4.356 local terms energy: -131.079349 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 2.619 (S_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: 18 Temperature: 1.250000 Total energy: -430.204146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.204146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.838007 (E_RNA) where: Base-Base interactions energy: -315.894 where: short stacking energy: -119.141 Base-Backbone interact. energy: -0.842 local terms energy: -128.131070 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 14.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -477.128465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.128465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617500 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -123.922 Base-Backbone interact. energy: 0.338 local terms energy: -123.951457 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 2.489 (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: 18 Temperature: 1.350000 Total energy: -372.115626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.328394 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.120 local terms energy: -109.294856 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -543.731621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428294 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -144.215 Base-Backbone interact. energy: -1.479 local terms energy: -147.946256 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -520.018335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.018335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.485604 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -125.925 Base-Backbone interact. energy: -0.098 local terms energy: -143.446110 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -35.716 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -536.005207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.005207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.668924 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.048 local terms energy: -134.999605 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -508.918104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.918104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.384113 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.918 local terms energy: -122.427177 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -509.329707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.713260 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -133.734 Base-Backbone interact. energy: -0.057 local terms energy: -139.845378 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -481.472243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.472243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330986 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -125.379 Base-Backbone interact. energy: -0.016 local terms energy: -133.863120 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -497.237747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.237747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.905994 (E_RNA) where: Base-Base interactions energy: -363.148 where: short stacking energy: -129.298 Base-Backbone interact. energy: 0.685 local terms energy: -137.443183 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -486.131246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.353009 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -135.363 Base-Backbone interact. energy: 2.144 local terms energy: -119.973023 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -38.776 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -411.506028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.506028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.525642 (E_RNA) where: Base-Base interactions energy: -311.289 where: short stacking energy: -116.308 Base-Backbone interact. energy: 0.349 local terms energy: -110.585567 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -355.327291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.001663 (E_RNA) where: Base-Base interactions energy: -272.338 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.893 local terms energy: -94.771440 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 12.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -534.992546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.992546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091085 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.172 local terms energy: -145.039641 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -35.969 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -530.102866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.102866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391900 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.094 local terms energy: -136.355190 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 8.289 (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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -541.430291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222269 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.048 local terms energy: -135.989870 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.635 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -512.822616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.822616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.380738 (E_RNA) where: Base-Base interactions energy: -382.890 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.710 local terms energy: -130.780614 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -39.681 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -494.047607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.047607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.949651 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.010 local terms energy: -136.937455 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -514.045481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525096 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.848 local terms energy: -132.730268 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -505.316996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.316996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888977 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.218 local terms energy: -117.412679 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -478.961026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.961026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108708 (E_RNA) where: Base-Base interactions energy: -361.620 where: short stacking energy: -129.530 Base-Backbone interact. energy: 0.482 local terms energy: -122.970783 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -408.558403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.558403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.600509 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -123.682 Base-Backbone interact. energy: -0.545 local terms energy: -117.396482 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 13.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -348.347770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.347770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.793287 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.926 local terms energy: -96.344130 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -535.885264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.885264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596193 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.154 local terms energy: -144.917904 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -535.844174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837603 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.244 local terms energy: -137.073524 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -36.437 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -527.436341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.436341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092331 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -131.975 Base-Backbone interact. energy: 0.784 local terms energy: -141.403398 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -500.547789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.547789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.554856 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.076 local terms energy: -136.876167 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -500.609422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.609422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.298282 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.439 local terms energy: -134.645854 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 5.689 (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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -498.410442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523029 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -139.635 Base-Backbone interact. energy: 5.978 local terms energy: -122.554053 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -482.671996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.671996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.041002 (E_RNA) where: Base-Base interactions energy: -358.834 where: short stacking energy: -128.559 Base-Backbone interact. energy: 0.421 local terms energy: -125.628756 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -38.991 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -487.982029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551672 (E_RNA) where: Base-Base interactions energy: -354.369 where: short stacking energy: -130.062 Base-Backbone interact. energy: 2.595 local terms energy: -140.777784 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -412.213478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.213478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.536970 (E_RNA) where: Base-Base interactions energy: -319.990 where: short stacking energy: -124.496 Base-Backbone interact. energy: -0.368 local terms energy: -104.179922 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 12.323 (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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -378.200610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.200610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.782694 (E_RNA) where: Base-Base interactions energy: -279.932 where: short stacking energy: -99.252 Base-Backbone interact. energy: -1.389 local terms energy: -105.461091 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -2.984 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -563.377534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.429879 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.264 local terms energy: -147.881013 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.564 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -529.403420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.812225 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.019 local terms energy: -130.990398 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -33.401 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: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -517.343378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.753074 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.028 local terms energy: -142.816250 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -516.826198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.826198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.602212 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.026 local terms energy: -137.674867 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -505.158007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.158007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324542 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.577 local terms energy: -143.386668 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -496.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.902214 (E_RNA) where: Base-Base interactions energy: -373.173 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.241 local terms energy: -127.488028 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -514.296505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285560 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.936 local terms energy: -134.718007 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -491.841786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.841786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.064287 (E_RNA) where: Base-Base interactions energy: -363.746 where: short stacking energy: -132.102 Base-Backbone interact. energy: 0.265 local terms energy: -129.583066 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -476.201919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.201919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.096167 (E_RNA) where: Base-Base interactions energy: -357.642 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.380 local terms energy: -122.073949 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -392.351674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.888874 (E_RNA) where: Base-Base interactions energy: -284.891 where: short stacking energy: -106.874 Base-Backbone interact. energy: -0.849 local terms energy: -120.148484 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 13.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -560.358237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893351 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.035 local terms energy: -146.915389 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.369 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -528.562712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.562712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633332 (E_RNA) where: Base-Base interactions energy: -396.880 where: short stacking energy: -140.218 Base-Backbone interact. energy: 3.147 local terms energy: -136.900336 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -33.729 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -513.752898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.752898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.242009 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.307 local terms energy: -148.062507 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -522.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452574 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.816 local terms energy: -124.753059 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 5.823 (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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -500.533915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.533915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.473238 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.106 local terms energy: -131.915334 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -516.214906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.447501 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.560 local terms energy: -124.033051 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -496.626490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.626490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.662005 (E_RNA) where: Base-Base interactions energy: -371.685 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.708 local terms energy: -126.268785 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -488.201524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.201524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.955726 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.726 local terms energy: -133.131575 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -465.013032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.013032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008527 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -120.158 Base-Backbone interact. energy: 2.974 local terms energy: -116.328139 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -28.691 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -404.331785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.331785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.316988 (E_RNA) where: Base-Base interactions energy: -301.337 where: short stacking energy: -107.401 Base-Backbone interact. energy: -0.173 local terms energy: -113.807246 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -559.047040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.047040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165837 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.088 local terms energy: -144.270135 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -528.104837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.303373 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.162 local terms energy: -133.627487 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -34.358 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -536.201204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.382684 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.269 local terms energy: -146.305913 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.278485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.278485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325499 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.073 local terms energy: -138.819677 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -524.067714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.067714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.846107 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.155 local terms energy: -145.558021 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -529.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.950166 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -144.174 Base-Backbone interact. energy: 1.765 local terms energy: -143.433191 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -493.537286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.537286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.680410 (E_RNA) where: Base-Base interactions energy: -357.706 where: short stacking energy: -134.849 Base-Backbone interact. energy: -1.594 local terms energy: -137.379940 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -495.835781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.913536 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -129.030 Base-Backbone interact. energy: 0.201 local terms energy: -131.880520 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -34.303 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -469.575249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.575249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.368856 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -131.521 Base-Backbone interact. energy: -1.059 local terms energy: -123.985181 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -379.204301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.204301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.623567 (E_RNA) where: Base-Base interactions energy: -288.410 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.529 local terms energy: -105.685136 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 15.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -557.790124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084165 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -153.835 Base-Backbone interact. energy: 0.225 local terms energy: -151.485359 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -531.659854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.659854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198419 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -138.476 Base-Backbone interact. energy: 1.689 local terms energy: -142.498203 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -34.683 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -533.921452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.921452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252976 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.267 local terms energy: -148.338835 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -41.210 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -509.973241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.973241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.534816 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.143 local terms energy: -141.000780 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -529.130872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.108481 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.100 local terms energy: -136.697104 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -531.462592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378955 (E_RNA) where: Base-Base interactions energy: -397.372 where: short stacking energy: -145.747 Base-Backbone interact. energy: 1.466 local terms energy: -136.473237 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -41.244 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: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -509.168406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.168406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.234027 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -134.963 Base-Backbone interact. energy: -1.085 local terms energy: -135.248338 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -34.908 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -472.781112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.781112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.764678 (E_RNA) where: Base-Base interactions energy: -352.237 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.283 local terms energy: -123.244998 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -462.171922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.171922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.305814 (E_RNA) where: Base-Base interactions energy: -351.834 where: short stacking energy: -131.365 Base-Backbone interact. energy: 0.157 local terms energy: -113.629238 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -371.681535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.681535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466134 (E_RNA) where: Base-Base interactions energy: -275.250 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.649 local terms energy: -108.567673 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -549.566713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.566713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970645 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -151.504 Base-Backbone interact. energy: 0.266 local terms energy: -140.497991 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -40.913 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -533.254531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.474214 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -138.026 Base-Backbone interact. energy: 0.062 local terms energy: -146.166268 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 1.220 (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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -541.300568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.300568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.133044 (E_RNA) where: Base-Base interactions energy: -393.096 where: short stacking energy: -146.983 Base-Backbone interact. energy: 1.056 local terms energy: -151.093230 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -39.962 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: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -498.702078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.702078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.021127 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.025 local terms energy: -136.772445 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -526.219683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.219683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807412 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -141.210 Base-Backbone interact. energy: 0.463 local terms energy: -139.178713 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -519.627760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.627760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.285172 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.022 local terms energy: -128.075959 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -508.189299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.189299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.854222 (E_RNA) where: Base-Base interactions energy: -382.423 where: short stacking energy: -142.699 Base-Backbone interact. energy: 0.573 local terms energy: -128.004026 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -486.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.269778 (E_RNA) where: Base-Base interactions energy: -369.949 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.400 local terms energy: -121.919955 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -473.803314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.803314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.278896 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -123.509 Base-Backbone interact. energy: 1.608 local terms energy: -133.119295 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -392.881064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.364592 (E_RNA) where: Base-Base interactions energy: -293.874 where: short stacking energy: -109.001 Base-Backbone interact. energy: 0.525 local terms energy: -118.015755 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 18.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -559.873311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.873311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976500 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.579 local terms energy: -148.513384 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -555.266047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348098 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.422 local terms energy: -150.738053 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 5.082 (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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -535.341385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886605 (E_RNA) where: Base-Base interactions energy: -400.136 where: short stacking energy: -142.446 Base-Backbone interact. energy: 0.068 local terms energy: -137.818396 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -519.590536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.590536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364040 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -137.953 Base-Backbone interact. energy: 0.244 local terms energy: -137.961366 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -494.947728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.023540 (E_RNA) where: Base-Base interactions energy: -363.729 where: short stacking energy: -128.225 Base-Backbone interact. energy: -0.131 local terms energy: -135.329118 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -522.968454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.968454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371558 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -146.897 Base-Backbone interact. energy: -1.341 local terms energy: -140.007531 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -37.257 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -504.365307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.365307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.262931 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.201 local terms energy: -131.673580 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -488.472204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.472204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.923034 (E_RNA) where: Base-Base interactions energy: -359.330 where: short stacking energy: -131.240 Base-Backbone interact. energy: 1.219 local terms energy: -132.812976 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 2.451 (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: 27 Temperature: 1.300000 Total energy: -464.797055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.797055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.365244 (E_RNA) where: Base-Base interactions energy: -344.133 where: short stacking energy: -130.327 Base-Backbone interact. energy: 1.204 local terms energy: -126.436524 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -359.542092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.542092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.190474 (E_RNA) where: Base-Base interactions energy: -274.903 where: short stacking energy: -108.534 Base-Backbone interact. energy: -2.165 local terms energy: -98.121572 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 15.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -550.178141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131212 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.241 local terms energy: -150.667134 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -553.294985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156563 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.051 local terms energy: -142.875962 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -534.474610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.453535 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -139.220 Base-Backbone interact. energy: 3.177 local terms energy: -156.057859 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.173194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.173194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.738682 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.110 local terms energy: -141.272598 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -537.737115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.737115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.232047 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -148.434 Base-Backbone interact. energy: -1.064 local terms energy: -134.101926 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -493.736105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.736105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.420767 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -138.054 Base-Backbone interact. energy: 0.354 local terms energy: -140.747680 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -509.407526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.610098 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -143.611 Base-Backbone interact. energy: -1.379 local terms energy: -126.969917 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -475.304282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.304282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.372383 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.492 local terms energy: -125.509695 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -461.629773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.629773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699912 (E_RNA) where: Base-Base interactions energy: -330.108 where: short stacking energy: -115.762 Base-Backbone interact. energy: -1.366 local terms energy: -136.225174 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -381.573058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.573058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.774780 (E_RNA) where: Base-Base interactions energy: -287.875 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.918 local terms energy: -107.982020 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 15.202 (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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -564.522248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128192 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.352 local terms energy: -151.011548 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -550.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763585 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -146.099 Base-Backbone interact. energy: 1.402 local terms energy: -140.440678 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -40.421 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -532.014931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.014931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.485991 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -150.402 Base-Backbone interact. energy: 0.722 local terms energy: -134.958176 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -539.167566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.091670 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -143.581 Base-Backbone interact. energy: -0.536 local terms energy: -141.928239 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -536.869329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239281 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.583 local terms energy: -133.335759 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -37.159 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -521.068603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.068603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.003856 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -138.588 Base-Backbone interact. energy: 0.273 local terms energy: -140.304261 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -484.185280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.185280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.175361 (E_RNA) where: Base-Base interactions energy: -355.066 where: short stacking energy: -120.928 Base-Backbone interact. energy: 2.814 local terms energy: -137.923504 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -470.077269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.077269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698613 (E_RNA) where: Base-Base interactions energy: -347.126 where: short stacking energy: -128.025 Base-Backbone interact. energy: -0.239 local terms energy: -132.340335 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -480.180462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.763159 (E_RNA) where: Base-Base interactions energy: -368.036 where: short stacking energy: -129.646 Base-Backbone interact. energy: 4.699 local terms energy: -120.425677 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -384.564096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.564096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.256527 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -106.083 Base-Backbone interact. energy: -1.102 local terms energy: -120.267123 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 16.692 (S_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: 30 Temperature: 0.900000 Total energy: -565.582407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850673 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.223 local terms energy: -144.327247 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -551.839260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955659 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.036 local terms energy: -144.861382 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -38.181 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -552.635626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.482813 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.421 local terms energy: -144.573674 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -532.790264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.592594 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.866 local terms energy: -143.675631 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -36.271 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -534.532287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.532287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000664 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.568 local terms energy: -142.822674 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -531.422011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.422011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354727 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -148.268 Base-Backbone interact. energy: 1.206 local terms energy: -137.861230 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -40.234 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: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -496.062439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.198097 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.088 local terms energy: -133.957852 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 7.136 (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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -451.190387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.190387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.012796 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -108.241 Base-Backbone interact. energy: 0.441 local terms energy: -113.538782 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -452.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.950262 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -122.994 Base-Backbone interact. energy: 2.224 local terms energy: -117.174946 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 6.842 (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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -389.999293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.999293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.794743 (E_RNA) where: Base-Base interactions energy: -302.046 where: short stacking energy: -110.725 Base-Backbone interact. energy: 1.964 local terms energy: -102.712537 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 12.795 (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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -563.963734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124734 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.090 local terms energy: -156.047930 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -44.467 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -556.480846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593482 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.159 local terms energy: -150.250213 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 2.113 (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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -541.378776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.378776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494919 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.016 local terms energy: -144.242772 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.233 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -543.193051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.193051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172816 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -144.102 Base-Backbone interact. energy: 1.238 local terms energy: -148.632065 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.676 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -511.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.249026 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -132.755 Base-Backbone interact. energy: 3.013 local terms energy: -142.789838 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -34.570 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -545.336607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.336607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401143 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -145.908 Base-Backbone interact. energy: -1.462 local terms energy: -147.597959 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -520.465601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.465601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.224250 (E_RNA) where: Base-Base interactions energy: -380.092 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.005 local terms energy: -144.510808 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 3.759 (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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -490.349500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.349500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.142351 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -131.616 Base-Backbone interact. energy: 1.673 local terms energy: -115.522421 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.616 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -453.043760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.043760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.215562 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -123.576 Base-Backbone interact. energy: 0.431 local terms energy: -110.545486 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -403.903508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.903508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.554179 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -118.616 Base-Backbone interact. energy: 0.820 local terms energy: -108.297681 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 16.651 (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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -570.721708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.721708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466813 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -152.266 Base-Backbone interact. energy: 1.892 local terms energy: -161.659933 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -44.126 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -558.308807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.308807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.467462 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.338 local terms energy: -150.520480 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -556.791379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872534 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.012 local terms energy: -151.911033 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -555.684322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530857 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -148.229 Base-Backbone interact. energy: -1.998 local terms energy: -138.210233 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -37.538 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -525.749489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.177735 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.381 local terms energy: -141.080802 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -507.723797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.102236 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -140.917 Base-Backbone interact. energy: 0.326 local terms energy: -118.181338 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -539.331145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.331145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.159610 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.263 local terms energy: -145.174829 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -502.249888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.249888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.832518 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -137.735 Base-Backbone interact. energy: 0.295 local terms energy: -128.366030 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -442.097366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.097366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.926323 (E_RNA) where: Base-Base interactions energy: -326.141 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.944 local terms energy: -117.841468 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 2.829 (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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -392.687006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.061838 (E_RNA) where: Base-Base interactions energy: -298.182 where: short stacking energy: -108.176 Base-Backbone interact. energy: -1.051 local terms energy: -108.828276 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 15.375 (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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -575.816875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257344 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -155.119 Base-Backbone interact. energy: 2.644 local terms energy: -159.975733 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -539.969126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.969126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.756670 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -151.944 Base-Backbone interact. energy: 0.245 local terms energy: -125.478114 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -548.038873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.235631 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -147.067 Base-Backbone interact. energy: 0.418 local terms energy: -140.206209 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -528.821398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.821398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735883 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -147.152 Base-Backbone interact. energy: -1.173 local terms energy: -134.701176 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.197 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -534.967056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.887346 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.085 local terms energy: -130.333395 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -552.340611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.236622 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.049 local terms energy: -147.393649 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -527.762728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164891 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -143.786 Base-Backbone interact. energy: 0.528 local terms energy: -123.795713 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -493.981978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.981978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.024631 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.593 local terms energy: -131.081117 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 6.043 (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: 33 Temperature: 1.300000 Total energy: -432.495081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.495081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.399779 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -117.433 Base-Backbone interact. energy: -1.218 local terms energy: -118.140591 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -26.789 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -406.463933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.463933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.532855 (E_RNA) where: Base-Base interactions energy: -295.930 where: short stacking energy: -114.906 Base-Backbone interact. energy: -1.684 local terms energy: -126.918857 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 18.069 (S_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: 34 Temperature: 0.900000 Total energy: -577.949801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201974 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.473 local terms energy: -160.202949 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -547.850439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318526 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.006 local terms energy: -144.013732 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -547.816259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.532507 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.177 local terms energy: -142.406421 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 1.716 (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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -553.020376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.020376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.929398 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -153.503 Base-Backbone interact. energy: 0.376 local terms energy: -144.084484 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.836 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -558.030149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746346 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.045 local terms energy: -141.769767 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -505.537575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.537575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881082 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -137.820 Base-Backbone interact. energy: 0.161 local terms energy: -122.461747 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -521.272999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.272999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.705788 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -148.180 Base-Backbone interact. energy: -1.319 local terms energy: -115.384850 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -514.775469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.775469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.993377 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -145.997 Base-Backbone interact. energy: -1.225 local terms energy: -132.567374 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -419.182051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.182051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.835062 (E_RNA) where: Base-Base interactions energy: -328.135 where: short stacking energy: -125.937 Base-Backbone interact. energy: -0.039 local terms energy: -100.660836 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 9.653 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -385.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.247036 (E_RNA) where: Base-Base interactions energy: -288.818 where: short stacking energy: -109.936 Base-Backbone interact. energy: 0.504 local terms energy: -107.932898 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 10.635 (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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -575.019553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730734 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -158.618 Base-Backbone interact. energy: 2.598 local terms energy: -152.921471 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.179 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -554.884763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.884763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.069694 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.137 local terms energy: -145.075943 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -544.848290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.957692 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.008 local terms energy: -145.013243 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -37.630 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -590.066754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.066754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147834 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.051 local terms energy: -153.304238 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -548.157371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.157371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662611 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -145.619 Base-Backbone interact. energy: -1.649 local terms energy: -143.301591 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -533.247858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941913 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.455 local terms energy: -142.688015 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.718 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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -533.155151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.155151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.209992 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -152.256 Base-Backbone interact. energy: 0.052 local terms energy: -139.250900 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -522.384561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.384561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559121 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.580 local terms energy: -139.333064 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -447.641579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.641579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.170840 (E_RNA) where: Base-Base interactions energy: -339.889 where: short stacking energy: -126.711 Base-Backbone interact. energy: 2.980 local terms energy: -119.262279 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -403.780431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.780431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520459 (E_RNA) where: Base-Base interactions energy: -298.051 where: short stacking energy: -119.679 Base-Backbone interact. energy: -1.441 local terms energy: -115.028851 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -567.197487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229033 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -158.635 Base-Backbone interact. energy: 2.184 local terms energy: -144.048017 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -40.761 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -557.029454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022299 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.450 local terms energy: -143.663271 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -41.502 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -584.340506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617884 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.003 local terms energy: -146.197623 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.164617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.876130 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -142.500 Base-Backbone interact. energy: 0.035 local terms energy: -146.638792 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -38.968 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -535.649119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.434811 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -150.543 Base-Backbone interact. energy: -1.418 local terms energy: -125.637975 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -33.821 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -540.741940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.741940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085697 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.267 local terms energy: -148.503803 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -521.173844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.173844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.792518 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -147.718 Base-Backbone interact. energy: 0.357 local terms energy: -129.066142 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.928 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -515.024346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.024346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989454 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.777 local terms energy: -135.460445 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -41.332 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -454.774297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.774297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.002737 (E_RNA) where: Base-Base interactions energy: -338.753 where: short stacking energy: -124.712 Base-Backbone interact. energy: 0.020 local terms energy: -123.269911 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -425.695698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.695698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235565 (E_RNA) where: Base-Base interactions energy: -321.988 where: short stacking energy: -123.987 Base-Backbone interact. energy: 1.579 local terms energy: -119.826074 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 14.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -563.467681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701337 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -147.325 Base-Backbone interact. energy: 2.051 local terms energy: -156.631560 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -46.116 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -600.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.590380 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.157 local terms energy: -156.766672 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -551.561327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317935 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -152.330 Base-Backbone interact. energy: -0.046 local terms energy: -150.959385 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -42.705 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -533.327528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.327528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431297 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.312 local terms energy: -145.533321 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.709 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -534.814119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.814119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.037765 (E_RNA) where: Base-Base interactions energy: -391.688 where: short stacking energy: -141.136 Base-Backbone interact. energy: -1.538 local terms energy: -142.811995 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -538.941847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.941847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493609 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -147.195 Base-Backbone interact. energy: 3.226 local terms energy: -139.957785 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -38.726 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -519.949658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.949658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166741 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.905 local terms energy: -137.418945 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -517.514187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.220660 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -149.889 Base-Backbone interact. energy: 0.722 local terms energy: -132.551810 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -445.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.991894 (E_RNA) where: Base-Base interactions energy: -333.906 where: short stacking energy: -118.976 Base-Backbone interact. energy: -0.969 local terms energy: -115.117054 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -422.576017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233805 (E_RNA) where: Base-Base interactions energy: -320.548 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.493 local terms energy: -110.192374 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 8.658 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -606.607651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.607651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181401 (E_RNA) where: Base-Base interactions energy: -449.857 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.166 local terms energy: -157.158595 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.699 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -553.526920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.372595 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.045 local terms energy: -148.114939 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 5.846 (S_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: 38 Temperature: 1.000000 Total energy: -552.010861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953577 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.140 local terms energy: -147.037875 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -528.785602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096842 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.681 local terms energy: -140.499661 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -39.936 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -561.758363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287515 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -153.217 Base-Backbone interact. energy: 2.991 local terms energy: -153.397805 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -42.054 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -513.935679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.935679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.258125 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -144.977 Base-Backbone interact. energy: -1.053 local terms energy: -129.671797 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -528.079381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.439440 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -149.078 Base-Backbone interact. energy: 0.678 local terms energy: -139.354039 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -527.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.719691 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -140.626 Base-Backbone interact. energy: 1.554 local terms energy: -140.232033 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -436.473165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.473165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035230 (E_RNA) where: Base-Base interactions energy: -331.295 where: short stacking energy: -119.518 Base-Backbone interact. energy: -1.049 local terms energy: -110.690880 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -405.089224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.089224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.013356 (E_RNA) where: Base-Base interactions energy: -303.286 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.508 local terms energy: -108.218901 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 6.924 (S_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: -608.470626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.470626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.640889 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.003 local terms energy: -161.444291 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.846 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -560.563731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.509632 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.079 local terms energy: -145.437673 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -570.285612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054495 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.062 local terms energy: -150.136252 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 2.769 (S_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: 39 Temperature: 1.050000 Total energy: -555.548881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108440 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -149.426 Base-Backbone interact. energy: -1.633 local terms energy: -143.728155 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -528.369781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.120290 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -146.731 Base-Backbone interact. energy: 2.060 local terms energy: -136.912387 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -528.457845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636519 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -146.927 Base-Backbone interact. energy: 0.155 local terms energy: -128.939461 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -545.700714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383476 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.408 local terms energy: -146.473157 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -510.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519406 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -139.363 Base-Backbone interact. energy: -1.427 local terms energy: -127.671198 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -432.520209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.520209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.934761 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -115.186 Base-Backbone interact. energy: 0.892 local terms energy: -117.350360 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -408.100167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.100167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.839870 (E_RNA) where: Base-Base interactions energy: -305.936 where: short stacking energy: -110.808 Base-Backbone interact. energy: -1.291 local terms energy: -110.612216 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -33.393 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -614.158544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.158544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.363139 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.051 local terms energy: -167.412088 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -560.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007590 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.534 local terms energy: -146.473662 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -559.967545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072849 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -157.018 Base-Backbone interact. energy: 1.349 local terms energy: -137.769411 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -569.207221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667065 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.338 local terms energy: -146.598441 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -42.392 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -530.018776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.018776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443569 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.914 local terms energy: -137.623953 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -36.418 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -519.680681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.680681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977459 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -140.105 Base-Backbone interact. energy: 1.054 local terms energy: -127.783715 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -533.494767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.013969 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.096 local terms energy: -139.670095 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -538.230144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560959 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.531 local terms energy: -151.206027 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -41.823 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -438.649193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.649193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.020374 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.515 local terms energy: -112.703952 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -27.453 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -410.326952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.326952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.083427 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -120.083 Base-Backbone interact. energy: -1.130 local terms energy: -96.537872 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -618.786112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.786112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.119062 (E_RNA) where: Base-Base interactions energy: -451.552 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.001 local terms energy: -167.566484 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -571.739073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.030930 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -158.504 Base-Backbone interact. energy: -1.718 local terms energy: -142.523734 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -536.842804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608950 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -150.994 Base-Backbone interact. energy: 0.148 local terms energy: -138.669716 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -564.062401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.062401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442625 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.240 local terms energy: -139.400145 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -41.090 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -539.406759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022911 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -149.758 Base-Backbone interact. energy: 1.384 local terms energy: -135.395085 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -36.593 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -523.514463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.514463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.446176 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.334 local terms energy: -138.484641 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -513.304634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.739497 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -135.716 Base-Backbone interact. energy: -0.006 local terms energy: -134.446189 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -521.321867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.321867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.042847 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.747 local terms energy: -139.918831 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -439.248005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.973937 (E_RNA) where: Base-Base interactions energy: -327.257 where: short stacking energy: -119.422 Base-Backbone interact. energy: 0.497 local terms energy: -121.213279 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -464.520852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.438851 (E_RNA) where: Base-Base interactions energy: -348.780 where: short stacking energy: -131.979 Base-Backbone interact. energy: 0.391 local terms energy: -127.050447 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -614.074482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.074482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.209261 (E_RNA) where: Base-Base interactions energy: -448.647 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.585 local terms energy: -164.976919 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.061 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: 42 Temperature: 0.950000 Total energy: -580.814064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378474 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -149.632 Base-Backbone interact. energy: -1.036 local terms energy: -157.971387 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -40.874 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -563.750352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.750352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984059 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.569 local terms energy: -139.135168 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -548.184848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.184848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885169 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -144.170 Base-Backbone interact. energy: 2.413 local terms energy: -145.828612 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 3.700 (S_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: 42 Temperature: 1.100000 Total energy: -532.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.438780 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -143.859 Base-Backbone interact. energy: -1.920 local terms energy: -138.613837 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -529.922287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.922287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.581494 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.345 local terms energy: -138.284897 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -504.893827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473513 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -139.597 Base-Backbone interact. energy: 1.782 local terms energy: -130.550861 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -36.676 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -512.991925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565123 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -144.792 Base-Backbone interact. energy: 0.203 local terms energy: -127.482175 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -40.846 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -497.928580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.928580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.491576 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.886 local terms energy: -129.921757 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -421.763847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.763847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.091758 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -128.798 Base-Backbone interact. energy: 1.811 local terms energy: -95.697435 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -617.450009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.450009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.093475 (E_RNA) where: Base-Base interactions energy: -453.868 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.002 local terms energy: -164.223407 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -51.872 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -572.155519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288066 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -159.707 Base-Backbone interact. energy: 3.879 local terms energy: -156.945917 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -570.136258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321513 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.183 local terms energy: -151.876729 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -45.558 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -549.254368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.254368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321554 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -148.314 Base-Backbone interact. energy: -1.209 local terms energy: -142.553103 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -534.985433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.985433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.296294 (E_RNA) where: Base-Base interactions energy: -391.850 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.084 local terms energy: -148.362450 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -525.023135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.023135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.711870 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.052 local terms energy: -128.264145 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 1.689 (S_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: 43 Temperature: 1.200000 Total energy: -522.038351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.038351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045226 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -143.538 Base-Backbone interact. energy: 0.530 local terms energy: -145.597840 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -489.609207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.609207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.556354 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.748 local terms energy: -120.112281 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 2.947 (S_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: 43 Temperature: 1.300000 Total energy: -499.155531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.155531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.001159 (E_RNA) where: Base-Base interactions energy: -363.567 where: short stacking energy: -134.194 Base-Backbone interact. energy: 1.346 local terms energy: -138.779885 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -429.710426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.019979 (E_RNA) where: Base-Base interactions energy: -317.812 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.302 local terms energy: -118.905865 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -615.092592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.092592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.107771 (E_RNA) where: Base-Base interactions energy: -450.704 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.000 local terms energy: -164.404137 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -572.963503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.963503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504064 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.369 local terms energy: -154.945281 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -42.060 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -559.365114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.080136 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -148.471 Base-Backbone interact. energy: -1.158 local terms energy: -149.778857 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -38.586 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -570.050730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.199288 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.233 local terms energy: -148.717346 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -536.533666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.927235 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -155.312 Base-Backbone interact. energy: 0.241 local terms energy: -135.668696 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -523.494601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.811481 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -146.230 Base-Backbone interact. energy: 1.926 local terms energy: -134.568530 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -512.138410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.722241 (E_RNA) where: Base-Base interactions energy: -376.147 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.527 local terms energy: -140.048740 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 4.584 (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: 44 Temperature: 1.250000 Total energy: -497.673670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.673670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.761270 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.731 local terms energy: -119.577388 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.833 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -509.324098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.324098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178035 (E_RNA) where: Base-Base interactions energy: -374.535 where: short stacking energy: -140.735 Base-Backbone interact. energy: 2.204 local terms energy: -140.847091 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -432.882837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.882837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.659588 (E_RNA) where: Base-Base interactions energy: -320.016 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.542 local terms energy: -118.286717 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -611.263832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.263832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.464705 (E_RNA) where: Base-Base interactions energy: -449.787 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.169 local terms energy: -161.508379 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -562.952163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877108 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -150.979 Base-Backbone interact. energy: -1.965 local terms energy: -147.968178 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -37.796 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -562.284681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582555 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.893 local terms energy: -143.998142 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -41.872 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -571.155430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340356 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.135 local terms energy: -147.289659 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -567.647429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266912 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.001 local terms energy: -149.857411 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -44.238 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -511.348395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.348395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.633630 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -143.726 Base-Backbone interact. energy: 0.815 local terms energy: -140.917652 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -513.898644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.898644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.816780 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.310 local terms energy: -136.822060 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -38.526 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -521.635754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.635754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367630 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.117 local terms energy: -130.305282 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -40.250 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -487.341455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853155 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -131.928 Base-Backbone interact. energy: 1.002 local terms energy: -123.171680 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -418.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266866 (E_RNA) where: Base-Base interactions energy: -306.000 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.191 local terms energy: -125.075743 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 13.223 (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: 46 Temperature: 0.900000 Total energy: -611.097293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.097293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310744 (E_RNA) where: Base-Base interactions energy: -447.283 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.722 local terms energy: -163.306498 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -52.083 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -563.273474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.677867 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -156.310 Base-Backbone interact. energy: -1.111 local terms energy: -141.908395 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -41.240 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: 46 Temperature: 1.000000 Total energy: -576.638548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157912 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.432 local terms energy: -156.577128 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -45.668 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -559.702520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605474 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -155.718 Base-Backbone interact. energy: 0.729 local terms energy: -139.489896 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -41.315 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -578.569529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.414794 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.000 local terms energy: -149.731063 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.507 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -522.881097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.881097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857187 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -147.067 Base-Backbone interact. energy: 0.972 local terms energy: -132.442897 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 3.976 (S_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: 46 Temperature: 1.200000 Total energy: -532.014987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.014987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.707987 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -145.690 Base-Backbone interact. energy: 2.235 local terms energy: -141.395306 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -506.409891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.766821 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -133.353 Base-Backbone interact. energy: 1.034 local terms energy: -124.795853 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.357 (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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -501.402820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.912317 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -140.869 Base-Backbone interact. energy: 0.738 local terms energy: -122.231442 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -424.203060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.203060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.085544 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.529 local terms energy: -117.565352 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -604.281508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578428 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.045 local terms energy: -158.125820 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -579.751189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869925 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.002 local terms energy: -151.892970 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -569.949121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414923 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.403 local terms energy: -154.136201 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -43.571 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -592.418819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027986 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.488 local terms energy: -157.989376 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -543.918435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654727 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -149.052 Base-Backbone interact. energy: 2.681 local terms energy: -139.067351 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -544.445220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873779 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.740 local terms energy: -140.791074 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -41.505 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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -534.152666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.152666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.977553 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.580 local terms energy: -140.151750 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -504.275547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.275547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.537097 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.421 local terms energy: -138.658643 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -42.645 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -496.763616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.763616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.549102 (E_RNA) where: Base-Base interactions energy: -359.302 where: short stacking energy: -132.722 Base-Backbone interact. energy: 0.261 local terms energy: -142.508725 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -417.087629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.087629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.492889 (E_RNA) where: Base-Base interactions energy: -315.199 where: short stacking energy: -109.499 Base-Backbone interact. energy: -1.209 local terms energy: -109.084932 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 8.405 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -607.315253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.572957 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.001 local terms energy: -164.421125 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -576.019151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174987 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.663 local terms energy: -152.422400 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -44.176 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -595.083143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287985 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.005 local terms energy: -160.360200 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -555.115451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.115451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285174 (E_RNA) where: Base-Base interactions energy: -406.471 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.930 local terms energy: -147.884436 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -551.614836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985015 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -151.551 Base-Backbone interact. energy: -1.679 local terms energy: -144.636596 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -42.951 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: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -534.149720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.739120 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -142.131 Base-Backbone interact. energy: 3.900 local terms energy: -137.811523 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -37.604 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -521.555453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.555453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.591617 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.530 local terms energy: -141.658835 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -531.393169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.393169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675311 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -154.933 Base-Backbone interact. energy: 0.574 local terms energy: -136.354765 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -506.435933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.435933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.310674 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -139.923 Base-Backbone interact. energy: 2.248 local terms energy: -125.495242 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -39.463 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -416.245188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.245188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.635682 (E_RNA) where: Base-Base interactions energy: -313.198 where: short stacking energy: -121.005 Base-Backbone interact. energy: 3.501 local terms energy: -112.938711 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -608.034969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.034969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.609139 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.000 local terms energy: -163.585036 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -47.743 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -581.655069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789976 (E_RNA) where: Base-Base interactions energy: -431.695 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.282 local terms energy: -149.812870 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -591.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746307 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.011 local terms energy: -155.733483 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -562.860574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271469 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.895 local terms energy: -146.742017 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -40.833 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -543.469053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156034 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -156.863 Base-Backbone interact. energy: -1.017 local terms energy: -129.662055 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -41.787 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: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -537.013264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.013264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.110171 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -144.378 Base-Backbone interact. energy: -1.092 local terms energy: -140.432464 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.085 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: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -509.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.720812 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.361 local terms energy: -141.821128 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 3.549 (S_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: 49 Temperature: 1.250000 Total energy: -517.012159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.070408 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.729 local terms energy: -135.921070 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -487.606637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.606637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.228382 (E_RNA) where: Base-Base interactions energy: -353.993 where: short stacking energy: -134.634 Base-Backbone interact. energy: -0.471 local terms energy: -137.764060 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 4.622 (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: 49 Temperature: 1.350000 Total energy: -412.314741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.314741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.684619 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -107.237 Base-Backbone interact. energy: 0.649 local terms energy: -112.513239 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 7.370 (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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.121929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.121929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396063 (E_RNA) where: Base-Base interactions energy: -452.567 where: short stacking energy: -172.923 Base-Backbone interact. energy: 0.183 local terms energy: -159.011912 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.791298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098578 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.146 local terms energy: -158.464005 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -603.428576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566126 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.045 local terms energy: -163.462565 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.655 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -547.811361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285595 (E_RNA) where: Base-Base interactions energy: -397.222 where: short stacking energy: -155.102 Base-Backbone interact. energy: 0.494 local terms energy: -151.558252 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -40.955 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -532.956927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.956927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997137 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.391 local terms energy: -146.155898 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -550.838502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.992101 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -151.559 Base-Backbone interact. energy: 2.119 local terms energy: -141.341511 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -529.836141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.437216 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.505 local terms energy: -134.274635 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -512.526796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.526796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.857698 (E_RNA) where: Base-Base interactions energy: -371.350 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.576 local terms energy: -141.931115 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 1.331 (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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -484.751752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.540886 (E_RNA) where: Base-Base interactions energy: -366.092 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.128 local terms energy: -121.320643 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 2.789 (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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -434.779954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.779954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.088808 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -115.395 Base-Backbone interact. energy: 0.465 local terms energy: -110.790167 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -609.098622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.098622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344834 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.289 local terms energy: -165.313897 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -602.114633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558883 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.293 local terms energy: -165.314196 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.451 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -572.346742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601919 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.369 local terms energy: -157.086657 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -44.064 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -574.581692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.581692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783996 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -153.220 Base-Backbone interact. energy: 0.769 local terms energy: -151.396849 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -535.676287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.676287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074665 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -141.691 Base-Backbone interact. energy: 1.048 local terms energy: -139.374788 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -551.490047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937872 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -155.744 Base-Backbone interact. energy: 1.359 local terms energy: -143.015111 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -43.069 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -515.750085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.750085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.627764 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -143.519 Base-Backbone interact. energy: 1.366 local terms energy: -139.688227 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 3.878 (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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -498.052258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.052258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.863321 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.031 local terms energy: -126.514722 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -35.839 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -484.097631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.097631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.487490 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -136.819 Base-Backbone interact. energy: 0.811 local terms energy: -122.515268 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -439.296052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.296052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.622090 (E_RNA) where: Base-Base interactions energy: -341.116 where: short stacking energy: -119.988 Base-Backbone interact. energy: 7.999 local terms energy: -116.511401 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -612.397129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.532426 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.000 local terms energy: -169.555356 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -604.804128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099787 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.315 local terms energy: -162.487882 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -565.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795606 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -153.379 Base-Backbone interact. energy: 2.307 local terms energy: -158.808490 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.532 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -563.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518676 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.322 local terms energy: -146.955528 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -45.482 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -551.892938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201642 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.621 local terms energy: -140.635360 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -39.856 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -527.773669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.929015 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.882 local terms energy: -140.438590 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -515.920229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.920229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.789706 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.460 local terms energy: -131.419697 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 2.869 (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: 52 Temperature: 1.250000 Total energy: -506.587055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851950 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -131.475 Base-Backbone interact. energy: 0.578 local terms energy: -140.721163 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -440.667388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.667388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.879863 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -111.583 Base-Backbone interact. energy: 2.782 local terms energy: -130.134060 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -473.886544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.886544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.566799 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.920 local terms energy: -115.732295 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 8.680 (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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.037586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186810 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.001 local terms energy: -158.809236 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.243891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578039 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.292 local terms energy: -162.628462 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -563.165901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771496 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -153.440 Base-Backbone interact. energy: -1.106 local terms energy: -155.884492 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -44.509 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -564.890087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364016 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -158.623 Base-Backbone interact. energy: 1.046 local terms energy: -145.236596 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -43.263 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -554.474594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.798667 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.370 local terms energy: -136.836168 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -44.069 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -543.315882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.808579 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.023 local terms energy: -137.610196 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -519.182443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.182443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651054 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -144.856 Base-Backbone interact. energy: 0.780 local terms energy: -135.785574 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -38.623 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: 53 Temperature: 1.250000 Total energy: -517.951813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.951813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.561890 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -135.002 Base-Backbone interact. energy: 1.365 local terms energy: -141.417424 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -38.441 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -426.274732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.456770 (E_RNA) where: Base-Base interactions energy: -315.392 where: short stacking energy: -109.143 Base-Backbone interact. energy: 2.669 local terms energy: -122.733983 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 9.182 (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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -488.797389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.541731 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -142.880 Base-Backbone interact. energy: -1.183 local terms energy: -124.036194 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.819 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.056039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.056039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125930 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.020 local terms energy: -168.226687 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -609.703623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902881 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.394 local terms energy: -170.294873 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -564.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865252 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -150.720 Base-Backbone interact. energy: -1.209 local terms energy: -159.902101 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -549.700836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157035 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.250 local terms energy: -149.740795 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -44.855 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -559.537310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444920 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.320 local terms energy: -149.708391 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -519.984058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343948 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.176 local terms energy: -141.531412 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -41.558 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -525.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.287107 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -147.020 Base-Backbone interact. energy: 1.243 local terms energy: -132.877501 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -513.278839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.278839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.667994 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -137.061 Base-Backbone interact. energy: 5.400 local terms energy: -153.508839 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -488.309253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.309253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984599 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.642 local terms energy: -137.862842 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -409.901470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.306057 (E_RNA) where: Base-Base interactions energy: -324.011 where: short stacking energy: -123.259 Base-Backbone interact. energy: 10.456 local terms energy: -106.761707 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -614.236896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.236896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.392907 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.007 local terms energy: -166.032362 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -565.616935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.021434 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -154.683 Base-Backbone interact. energy: 2.103 local terms energy: -145.916249 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -42.217 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -597.629932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.888704 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.048 local terms energy: -158.066621 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -560.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589440 (E_RNA) where: Base-Base interactions energy: -413.259 where: short stacking energy: -152.761 Base-Backbone interact. energy: 2.040 local terms energy: -149.370128 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -555.986032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.986032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542768 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.533 local terms energy: -144.338039 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -536.308463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.308463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.911656 (E_RNA) where: Base-Base interactions energy: -391.425 where: short stacking energy: -149.546 Base-Backbone interact. energy: 0.822 local terms energy: -146.308673 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -521.127384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.127384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.202078 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -143.694 Base-Backbone interact. energy: 2.006 local terms energy: -131.157722 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -492.656952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.656952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.070829 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -134.007 Base-Backbone interact. energy: -0.901 local terms energy: -121.982424 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -495.990426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.990426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.376911 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.707 local terms energy: -135.207438 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -430.554788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.554788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.740220 (E_RNA) where: Base-Base interactions energy: -322.289 where: short stacking energy: -117.825 Base-Backbone interact. energy: 0.535 local terms energy: -115.985864 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -611.436594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457633 (E_RNA) where: Base-Base interactions energy: -444.089 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.239 local terms energy: -168.129686 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -48.482 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -572.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547239 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -153.251 Base-Backbone interact. energy: 1.007 local terms energy: -151.984685 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -43.326 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -603.865409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163861 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.002 local terms energy: -157.141428 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -549.344736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299989 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -157.185 Base-Backbone interact. energy: -1.811 local terms energy: -136.819420 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -43.079 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: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -552.668255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849711 (E_RNA) where: Base-Base interactions energy: -406.974 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.777 local terms energy: -145.680362 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -535.904440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.904440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.348743 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -144.680 Base-Backbone interact. energy: 2.997 local terms energy: -146.277151 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -37.948 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -508.807546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.807546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.889934 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.329 local terms energy: -131.926141 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 10.082 (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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -499.500015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.500015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.386772 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.164 local terms energy: -137.093089 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.554 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: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -498.515358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.515358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425332 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -135.557 Base-Backbone interact. energy: -2.474 local terms energy: -129.402247 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -411.563078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.563078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.411174 (E_RNA) where: Base-Base interactions energy: -300.397 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.320 local terms energy: -118.693955 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -602.741713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.741713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761906 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.003 local terms energy: -161.859440 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -50.740 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -600.708325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076087 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.001 local terms energy: -165.629443 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -573.365473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586997 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -159.974 Base-Backbone interact. energy: 0.165 local terms energy: -155.728905 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -560.744835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017665 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.602 local terms energy: -139.625101 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -551.176912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.176912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586267 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.856 local terms energy: -138.553844 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -41.134 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -535.115273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458679 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -152.520 Base-Backbone interact. energy: -1.008 local terms energy: -139.935227 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -531.382058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.382058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461246 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.094 local terms energy: -139.652937 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -507.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.567425 (E_RNA) where: Base-Base interactions energy: -377.203 where: short stacking energy: -141.053 Base-Backbone interact. energy: 1.528 local terms energy: -132.892383 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.071 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -482.402718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.402718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421801 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -141.838 Base-Backbone interact. energy: 4.452 local terms energy: -121.303346 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -40.325 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -405.474169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.474169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.798241 (E_RNA) where: Base-Base interactions energy: -318.670 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.307 local terms energy: -100.821854 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 14.324 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -613.197278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.424654 (E_RNA) where: Base-Base interactions energy: -448.086 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.123 local terms energy: -165.216374 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.813 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: 58 Temperature: 0.950000 Total energy: -604.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208682 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.422 local terms energy: -166.165177 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.419 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -570.065501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796109 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -159.712 Base-Backbone interact. energy: -1.264 local terms energy: -147.216558 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -39.875 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -572.027389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430643 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -158.481 Base-Backbone interact. energy: -1.352 local terms energy: -142.166748 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.522 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -547.361204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.361204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056213 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.499 local terms energy: -146.626807 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -543.095185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925498 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -153.600 Base-Backbone interact. energy: 1.911 local terms energy: -146.926797 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -540.009484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.009484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465203 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -143.372 Base-Backbone interact. energy: -0.332 local terms energy: -145.071226 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -524.571886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.571886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.660830 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.211 local terms energy: -134.166663 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -40.367 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -476.743335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.743335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.184239 (E_RNA) where: Base-Base interactions energy: -354.605 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.134 local terms energy: -124.445325 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -418.035024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.035024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.377105 (E_RNA) where: Base-Base interactions energy: -312.678 where: short stacking energy: -113.564 Base-Backbone interact. energy: -1.096 local terms energy: -119.603376 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 15.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -618.874885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.874885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.399847 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.000 local terms energy: -168.936028 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -50.081 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -611.989213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025279 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.043 local terms energy: -164.306880 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -572.906760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323681 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -157.050 Base-Backbone interact. energy: -1.152 local terms energy: -157.288176 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -551.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606852 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -150.090 Base-Backbone interact. energy: 0.729 local terms energy: -148.268957 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -559.368261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.368261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911668 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -157.310 Base-Backbone interact. energy: 1.230 local terms energy: -131.737854 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -41.389 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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -567.951958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675167 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -158.551 Base-Backbone interact. energy: -1.808 local terms energy: -146.740499 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -46.445 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -538.786248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.786248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202550 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -148.246 Base-Backbone interact. energy: 1.239 local terms energy: -153.125877 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -527.938977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.938977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333759 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.020 local terms energy: -129.350928 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -475.086354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766329 (E_RNA) where: Base-Base interactions energy: -356.945 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.707 local terms energy: -122.114473 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -409.717206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.717206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.605148 (E_RNA) where: Base-Base interactions energy: -293.822 where: short stacking energy: -110.854 Base-Backbone interact. energy: 0.055 local terms energy: -126.838284 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 10.888 (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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.019696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235912 (E_RNA) where: Base-Base interactions energy: -450.267 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.006 local terms energy: -159.962127 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -51.092 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -606.732890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.732890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878544 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.001 local terms energy: -163.660467 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -46.177 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -563.459958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241809 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -150.243 Base-Backbone interact. energy: 0.385 local terms energy: -154.788175 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -564.644051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533342 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.603 local terms energy: -154.594176 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -41.880 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -567.937292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204455 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.339 local terms energy: -144.545796 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -542.999368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.999368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538872 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -149.077 Base-Backbone interact. energy: 0.494 local terms energy: -138.011636 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -515.765718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.765718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.323202 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.235 local terms energy: -119.601836 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -521.370907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.871102 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.845 local terms energy: -119.322758 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -485.936297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.936297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.086760 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.096 local terms energy: -134.426084 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -407.454566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.454566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.008713 (E_RNA) where: Base-Base interactions energy: -323.669 where: short stacking energy: -122.000 Base-Backbone interact. energy: 0.916 local terms energy: -95.256088 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -609.436605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692325 (E_RNA) where: Base-Base interactions energy: -449.848 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.000 local terms energy: -159.843803 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -614.164701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.164701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.306872 (E_RNA) where: Base-Base interactions energy: -454.890 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.416147 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -567.640836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266099 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.380 local terms energy: -151.601030 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -574.303091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.303091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358863 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.203 local terms energy: -146.748401 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -562.216261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593782 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -152.580 Base-Backbone interact. energy: 3.614 local terms energy: -160.429670 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -525.620785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.620785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528511 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.169 local terms energy: -137.399291 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -35.914 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: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -540.983137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.859588 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -147.258 Base-Backbone interact. energy: -1.265 local terms energy: -138.993674 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -45.135 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -488.822224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545085 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -121.453 Base-Backbone interact. energy: 3.564 local terms energy: -134.441280 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.916 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -526.592962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.592962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.195115 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.785 local terms energy: -130.720029 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -401.780359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.780359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.240896 (E_RNA) where: Base-Base interactions energy: -314.391 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.376 local terms energy: -94.474149 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 7.461 (S_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: -610.256552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.373515 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.414 local terms energy: -163.852053 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -607.271538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.271538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499239 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -159.378228 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.471 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -578.155118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.155118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385320 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.160 local terms energy: -147.402980 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -554.891356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093431 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.286 local terms energy: -143.581073 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -545.176871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215661 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -159.199 Base-Backbone interact. energy: 1.464 local terms energy: -141.377090 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -519.393400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.393400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.172335 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -140.868 Base-Backbone interact. energy: 1.200 local terms energy: -131.981354 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -542.161001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864514 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.464 local terms energy: -139.513567 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.571753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.571753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.969524 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.126 local terms energy: -127.014738 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 3.398 (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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -518.555799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.192031 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -140.827 Base-Backbone interact. energy: 2.605 local terms energy: -142.475964 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.932 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -420.233747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.233747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.083065 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -119.330 Base-Backbone interact. energy: 2.639 local terms energy: -115.292663 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 9.849 (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: 63 Temperature: 0.900000 Total energy: -613.463587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.463587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.750864 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.001 local terms energy: -159.322247 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -605.660720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.660720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970119 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.279 local terms energy: -158.442761 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.844 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: 63 Temperature: 1.000000 Total energy: -583.515223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813264 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.582 local terms energy: -152.662066 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -551.634500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.984393 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.487 local terms energy: -139.066984 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -39.920 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -545.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.840407 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -150.150 Base-Backbone interact. energy: 1.812 local terms energy: -143.988571 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -544.256112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.256112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315138 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.588 local terms energy: -134.710194 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -502.203197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.203197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.329761 (E_RNA) where: Base-Base interactions energy: -375.273 where: short stacking energy: -136.436 Base-Backbone interact. energy: 0.059 local terms energy: -129.116001 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -530.990742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.990742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336678 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -151.521 Base-Backbone interact. energy: 0.544 local terms energy: -128.080700 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -493.179520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.179520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728078 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -130.687 Base-Backbone interact. energy: 1.205 local terms energy: -119.176433 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -402.930721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.930721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.840030 (E_RNA) where: Base-Base interactions energy: -292.506 where: short stacking energy: -114.465 Base-Backbone interact. energy: -1.395 local terms energy: -118.962281 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.584623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657972 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.006 local terms energy: -163.363926 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -608.565778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.888675 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.239 local terms energy: -169.344918 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.009 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -582.338507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540212 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.007 local terms energy: -146.074745 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -550.833618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933250 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -148.641 Base-Backbone interact. energy: 1.711 local terms energy: -152.575888 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -38.586 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: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -545.724107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.755212 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -154.223 Base-Backbone interact. energy: 2.355 local terms energy: -146.250668 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -42.215 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -556.611812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851856 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.916 local terms energy: -142.404069 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -532.700353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.700353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055557 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -150.493 Base-Backbone interact. energy: 2.369 local terms energy: -131.973265 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -488.127859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.127859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034221 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.019 local terms energy: -121.288330 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -483.816381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.816381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.067891 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -125.448 Base-Backbone interact. energy: 0.991 local terms energy: -134.588034 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -416.183788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.183788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.821955 (E_RNA) where: Base-Base interactions energy: -321.717 where: short stacking energy: -107.135 Base-Backbone interact. energy: 0.930 local terms energy: -109.438088 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 11.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -613.072582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.072582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.513301 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.001 local terms energy: -168.338026 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -52.326 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -606.665119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.665119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908624 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.002 local terms energy: -155.547928 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -583.472934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.623341 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.298 local terms energy: -150.494978 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -557.279667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200781 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -158.377 Base-Backbone interact. energy: 3.015 local terms energy: -149.538879 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -557.190446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.190446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725372 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.462 local terms energy: -138.944047 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -40.714 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -555.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.647577 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -153.772 Base-Backbone interact. energy: -1.647 local terms energy: -145.903453 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -523.278195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.920006 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.813 local terms energy: -130.300226 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -491.448683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.448683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.218136 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -135.783 Base-Backbone interact. energy: 0.125 local terms energy: -127.858735 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -477.215688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.215688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.506750 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -131.537 Base-Backbone interact. energy: 1.259 local terms energy: -113.424234 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -36.852 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -431.279274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.279274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.973286 (E_RNA) where: Base-Base interactions energy: -315.109 where: short stacking energy: -108.650 Base-Backbone interact. energy: 5.599 local terms energy: -127.106604 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -614.927403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.927403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.149765 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.002 local terms energy: -167.420176 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -52.025 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -609.650016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804892 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.002 local terms energy: -160.469866 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -564.963383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235216 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.476 local terms energy: -150.772789 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -581.901400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.901400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079480 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.017 local terms energy: -153.680835 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.306 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -567.155888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701954 (E_RNA) where: Base-Base interactions energy: -416.198 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.591 local terms energy: -152.672665 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -534.434708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675470 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -153.662 Base-Backbone interact. energy: 3.244 local terms energy: -135.626036 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -499.587819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.587819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.529161 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -140.317 Base-Backbone interact. energy: 0.362 local terms energy: -126.449377 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -519.587923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.587923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.052688 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.224 local terms energy: -144.887605 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -493.705895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.705895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293569 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -129.549 Base-Backbone interact. energy: 0.994 local terms energy: -140.653822 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -38.151 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -422.133740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.133740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.206431 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -129.664 Base-Backbone interact. energy: 0.258 local terms energy: -120.177691 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -615.926917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.132314 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.000 local terms energy: -170.694330 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.778746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.778746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198265 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.001 local terms energy: -160.121218 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.951 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -560.578797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.578797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305745 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -152.754 Base-Backbone interact. energy: 2.647 local terms energy: -148.395881 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -42.193 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.839408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334989 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -156.150 Base-Backbone interact. energy: 0.047 local terms energy: -150.211682 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -43.401 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: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -570.616514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092235 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.086 local terms energy: -150.525925 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -547.261821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.486541 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.634 local terms energy: -134.247282 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -42.283 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -507.140531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.140531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714639 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -137.102 Base-Backbone interact. energy: 0.006 local terms energy: -124.483406 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -483.543557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.543557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.393177 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -127.001 Base-Backbone interact. energy: -1.045 local terms energy: -127.257855 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -498.329842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.329842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587828 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.717 local terms energy: -115.760811 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 2.258 (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: 67 Temperature: 1.350000 Total energy: -426.148574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.148574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.014442 (E_RNA) where: Base-Base interactions energy: -325.845 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.357 local terms energy: -111.079007 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.184387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.184387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369966 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.240 local terms energy: -158.005073 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.654500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.830516 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.330 local terms energy: -160.918595 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -556.498035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832284 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.974 local terms energy: -149.004487 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -555.962757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.962757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416000 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -153.641 Base-Backbone interact. energy: -1.610 local terms energy: -152.070633 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -40.614 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -583.274946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889875 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.022 local terms energy: -148.394838 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -547.350476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.350476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392695 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.719 local terms energy: -144.823919 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -506.772328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.772328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179526 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.431 local terms energy: -132.746989 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 1.407 (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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -506.537515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.537515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.605398 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.106 local terms energy: -134.976173 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -460.036928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.036928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.762769 (E_RNA) where: Base-Base interactions energy: -343.940 where: short stacking energy: -113.730 Base-Backbone interact. energy: -1.196 local terms energy: -117.152493 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -490.894738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.894738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.245100 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -142.873 Base-Backbone interact. energy: 0.702 local terms energy: -109.412949 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -605.873238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.873238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.431430 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.165 local terms energy: -167.113630 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.699 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.363306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339113 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.156 local terms energy: -162.612178 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -586.546040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801908 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.959 local terms energy: -156.552929 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -585.647377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.647377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773482 (E_RNA) where: Base-Base interactions energy: -436.156 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.057 local terms energy: -149.920185 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -546.885306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185801 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.637 local terms energy: -139.331915 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -539.039096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.039096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.891826 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.314 local terms energy: -133.386872 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -41.264 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -516.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358337 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -143.254 Base-Backbone interact. energy: -0.200 local terms energy: -127.888364 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -503.636627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.636627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714257 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -139.607 Base-Backbone interact. energy: 1.149 local terms energy: -122.704463 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -440.058726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.058726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.109659 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -119.740 Base-Backbone interact. energy: -1.681 local terms energy: -121.816140 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -494.611858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.134435 (E_RNA) where: Base-Base interactions energy: -358.299 where: short stacking energy: -138.385 Base-Backbone interact. energy: 1.785 local terms energy: -140.619924 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 2.523 (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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -613.527917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.906364 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.004 local terms energy: -164.778641 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.896 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: 70 Temperature: 0.950000 Total energy: -612.291740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.291740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.581924 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.000 local terms energy: -167.487997 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -591.640844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.897179 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.179 local terms energy: -158.386354 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -571.116621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.116621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309947 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -162.680 Base-Backbone interact. energy: 2.626 local terms energy: -143.087183 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -46.137 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -546.847090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.847090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817728 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -153.103 Base-Backbone interact. energy: -1.094 local terms energy: -144.713506 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -37.556 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -538.184777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.184777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483167 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -151.001 Base-Backbone interact. energy: 1.537 local terms energy: -137.315364 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -502.177174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.177174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.278224 (E_RNA) where: Base-Base interactions energy: -366.978 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.032 local terms energy: -138.267811 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -482.922374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.922374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.482403 (E_RNA) where: Base-Base interactions energy: -354.411 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.039 local terms energy: -130.031984 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -503.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.856342 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -137.701 Base-Backbone interact. energy: 0.295 local terms energy: -120.897154 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -440.853547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.853547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121184 (E_RNA) where: Base-Base interactions energy: -341.308 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.609 local terms energy: -105.576711 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -609.176939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.176939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.284855 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.042 local terms energy: -159.220724 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -597.075074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232642 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.042 local terms energy: -157.230204 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.967 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: 71 Temperature: 1.000000 Total energy: -584.263653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560760 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.146 local terms energy: -154.936825 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -49.499 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -575.762719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027308 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -161.777 Base-Backbone interact. energy: -1.084 local terms energy: -156.153466 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.228 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -537.168142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806858 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.424 local terms energy: -132.457285 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -37.978 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -546.878137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374076 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -155.226 Base-Backbone interact. energy: 0.801 local terms energy: -134.302482 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.826 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -496.208441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.208441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779249 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -134.680 Base-Backbone interact. energy: -0.748 local terms energy: -126.095716 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -512.193023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.916450 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.043 local terms energy: -134.504877 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -480.901611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659486 (E_RNA) where: Base-Base interactions energy: -353.391 where: short stacking energy: -128.336 Base-Backbone interact. energy: 1.042 local terms energy: -130.310872 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -36.517 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -422.590110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.590110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.181524 (E_RNA) where: Base-Base interactions energy: -320.188 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.376 local terms energy: -110.993728 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -609.838716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214497 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.042 local terms energy: -167.914317 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -610.415126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531841 (E_RNA) where: Base-Base interactions energy: -448.021 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.591 local terms energy: -161.920526 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -591.040892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357681 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -161.857 Base-Backbone interact. energy: -1.077 local terms energy: -161.814123 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.027 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: 72 Temperature: 1.050000 Total energy: -577.747026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977639 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.061 local terms energy: -144.016738 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -48.400 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: 72 Temperature: 1.100000 Total energy: -535.315458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.315458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448045 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -146.908 Base-Backbone interact. energy: 0.633 local terms energy: -145.603723 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -526.890324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.890324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.594292 (E_RNA) where: Base-Base interactions energy: -408.397 where: short stacking energy: -154.542 Base-Backbone interact. energy: 1.942 local terms energy: -121.139457 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.318 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -499.622994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221310 (E_RNA) where: Base-Base interactions energy: -363.515 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.545 local terms energy: -138.160660 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -495.806913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.806913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.841838 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -125.581 Base-Backbone interact. energy: 1.522 local terms energy: -136.158091 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 2.035 (S_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: 72 Temperature: 1.300000 Total energy: -497.324844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.324844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.951573 (E_RNA) where: Base-Base interactions energy: -367.817 where: short stacking energy: -132.387 Base-Backbone interact. energy: 0.909 local terms energy: -134.043325 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 3.627 (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: 72 Temperature: 1.350000 Total energy: -412.918638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.918638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.805641 (E_RNA) where: Base-Base interactions energy: -305.560 where: short stacking energy: -113.577 Base-Backbone interact. energy: -1.492 local terms energy: -117.579237 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 10.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -618.902283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.902283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.070159 (E_RNA) where: Base-Base interactions energy: -450.135 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.002 local terms energy: -168.932775 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.850 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -586.068304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527540 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.162 local terms energy: -153.451082 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -597.591952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.591952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.710769 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.001 local terms energy: -161.855062 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.819 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: 73 Temperature: 1.050000 Total energy: -583.898071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538985 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.157 local terms energy: -147.077404 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.620 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -540.715249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064831 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -154.618 Base-Backbone interact. energy: 0.984 local terms energy: -139.727637 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -546.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967164 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -148.395 Base-Backbone interact. energy: 1.084 local terms energy: -144.328660 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -500.993197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586149 (E_RNA) where: Base-Base interactions energy: -372.666 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.536 local terms energy: -132.383949 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -497.488413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.488413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.876711 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.251 local terms energy: -125.619057 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -481.754745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.754745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.179878 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -130.285 Base-Backbone interact. energy: 1.351 local terms energy: -132.390657 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -34.362 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -413.642703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.642703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.208890 (E_RNA) where: Base-Base interactions energy: -311.195 where: short stacking energy: -108.505 Base-Backbone interact. energy: 0.055 local terms energy: -115.005650 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.520017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.566899 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.807 local terms energy: -161.246515 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -608.887649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.887649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.079758 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.000 local terms energy: -163.329687 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.903345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035539 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -174.712 Base-Backbone interact. energy: -0.110 local terms energy: -152.449370 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -50.454 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -588.214518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536148 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.102 local terms energy: -149.950136 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.529 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: 74 Temperature: 1.100000 Total energy: -546.721852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.857265 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -156.998 Base-Backbone interact. energy: 0.957 local terms energy: -139.262356 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -42.652 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -540.082583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655712 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.441 local terms energy: -138.858993 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -40.461 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -540.980902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.980902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876800 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -152.434 Base-Backbone interact. energy: -1.035 local terms energy: -127.874640 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -39.545 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -489.741969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.741969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.718333 (E_RNA) where: Base-Base interactions energy: -364.171 where: short stacking energy: -138.237 Base-Backbone interact. energy: 3.829 local terms energy: -132.375693 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -471.125531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.414112 (E_RNA) where: Base-Base interactions energy: -366.637 where: short stacking energy: -130.785 Base-Backbone interact. energy: 4.035 local terms energy: -114.811940 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -419.729754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.729754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.635662 (E_RNA) where: Base-Base interactions energy: -323.667 where: short stacking energy: -111.262 Base-Backbone interact. energy: 0.616 local terms energy: -102.584707 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 5.906 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -592.327117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.518799 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.255 local terms energy: -155.126200 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -47.629 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: 75 Temperature: 0.950000 Total energy: -611.805299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.906922 (E_RNA) where: Base-Base interactions energy: -447.361 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.127 local terms energy: -164.675748 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -591.762203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204123 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.125062 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -537.049645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765297 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.188 local terms energy: -136.960886 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -580.090341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.334465 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.017 local terms energy: -145.909945 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -543.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821427 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -155.671 Base-Backbone interact. energy: 4.927 local terms energy: -135.251309 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -41.162 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -518.368792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.097969 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -144.979 Base-Backbone interact. energy: 1.274 local terms energy: -129.522956 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -495.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.565354 (E_RNA) where: Base-Base interactions energy: -372.999 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.633 local terms energy: -122.932870 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -487.201723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.201723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.440874 (E_RNA) where: Base-Base interactions energy: -370.548 where: short stacking energy: -138.925 Base-Backbone interact. energy: 3.476 local terms energy: -122.369606 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -33.334 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -420.162911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.162911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.833886 (E_RNA) where: Base-Base interactions energy: -309.245 where: short stacking energy: -119.522 Base-Backbone interact. energy: 3.256 local terms energy: -124.844712 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -611.379616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.379616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.491547 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.000 local terms energy: -166.185065 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -587.243428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121895 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.424 local terms energy: -155.742310 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -45.299 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -595.175402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527136 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.123 local terms energy: -159.779923 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -549.339122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.339122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.800374 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -152.070 Base-Backbone interact. energy: 3.267 local terms energy: -149.137363 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -39.786 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -539.431997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.431997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968897 (E_RNA) where: Base-Base interactions energy: -399.646 where: short stacking energy: -149.524 Base-Backbone interact. energy: 2.515 local terms energy: -142.837942 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -39.876 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -564.374618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979857 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.075 local terms energy: -146.628660 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -514.110165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.110165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157088 (E_RNA) where: Base-Base interactions energy: -383.767 where: short stacking energy: -146.698 Base-Backbone interact. energy: 0.553 local terms energy: -133.943048 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 3.047 (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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -490.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876691 (E_RNA) where: Base-Base interactions energy: -364.324 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.512 local terms energy: -127.041125 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -417.576151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.576151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.963966 (E_RNA) where: Base-Base interactions energy: -313.083 where: short stacking energy: -120.017 Base-Backbone interact. energy: 6.098 local terms energy: -118.978907 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -489.389092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.389092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848225 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -125.097 Base-Backbone interact. energy: -1.364 local terms energy: -127.263125 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -37.565 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: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -619.289300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.289300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.606679 (E_RNA) where: Base-Base interactions energy: -454.171 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.281 local terms energy: -165.644670 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -580.187720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383168 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.266 local terms energy: -152.395929 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.794007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090919 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.011 local terms energy: -156.765044 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.331 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -544.868792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277133 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.626 local terms energy: -142.262301 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.054 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -539.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901565 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -149.553 Base-Backbone interact. energy: 4.802 local terms energy: -134.864877 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -563.357364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.205260 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.007 local terms energy: -150.325519 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -46.316 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -534.483456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.119655 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.947 local terms energy: -137.606309 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -517.206394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.206394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.236010 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -141.949 Base-Backbone interact. energy: 1.423 local terms energy: -135.295466 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -38.828 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -414.278180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.278180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.453729 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -108.761 Base-Backbone interact. energy: 0.673 local terms energy: -101.736543 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -485.023138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432477 (E_RNA) where: Base-Base interactions energy: -358.078 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.047 local terms energy: -129.306857 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -612.981828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.981828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.137219 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.124 local terms energy: -168.388959 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -582.578617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146211 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.360 local terms energy: -158.575629 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -46.439 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -596.211459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.036890 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.000 local terms energy: -161.983808 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.049 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -549.963435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.317035 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.676 local terms energy: -141.319476 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -576.000518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160402 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.244 local terms energy: -145.991151 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -535.996945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612993 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.120 local terms energy: -134.314702 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -527.296666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.816637 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -152.127 Base-Backbone interact. energy: 1.703 local terms energy: -137.074315 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -520.378591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.378591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082355 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.071 local terms energy: -122.839703 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -487.465540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.465540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.358752 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -129.670 Base-Backbone interact. energy: -1.401 local terms energy: -125.334029 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 3.893 (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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -423.360878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.360878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.724782 (E_RNA) where: Base-Base interactions energy: -336.426 where: short stacking energy: -111.455 Base-Backbone interact. energy: 10.280 local terms energy: -100.578690 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.909638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166901 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.122 local terms energy: -167.414688 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -614.779470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.779470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.926895 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.002 local terms energy: -167.312653 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -51.801 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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -583.313902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445432 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.900 local terms energy: -152.466637 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -592.355216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112967 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.363 local terms energy: -155.603373 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.621 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -547.633782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.633782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.830323 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -152.639 Base-Backbone interact. energy: 2.008 local terms energy: -134.778650 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -526.365443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.365443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915131 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.236 local terms energy: -139.751473 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -514.587633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.587633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.698140 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -141.318 Base-Backbone interact. energy: 1.301 local terms energy: -140.117979 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -43.782 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: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -519.444815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.444815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.586337 (E_RNA) where: Base-Base interactions energy: -395.003 where: short stacking energy: -149.459 Base-Backbone interact. energy: 1.770 local terms energy: -131.354049 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 5.142 (S_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: 79 Temperature: 1.300000 Total energy: -508.026425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.933752 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.476 local terms energy: -128.545392 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -447.648287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.648287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.171219 (E_RNA) where: Base-Base interactions energy: -342.279 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.338 local terms energy: -114.343830 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -611.783050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.783050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.245755 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.279 local terms energy: -164.430737 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.968 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.682911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959239 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.122 local terms energy: -155.727826 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.342717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399318 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.006 local terms energy: -162.180373 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.298 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -572.316868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.316868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515107 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.123 local terms energy: -151.659194 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -549.075314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.075314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.236224 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -152.701 Base-Backbone interact. energy: -1.645 local terms energy: -143.017555 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -42.221 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -547.427658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140016 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -151.877 Base-Backbone interact. energy: -2.033 local terms energy: -140.301702 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -531.153123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.153123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.503250 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -149.989 Base-Backbone interact. energy: 1.487 local terms energy: -125.859220 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -493.396484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.396484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181653 (E_RNA) where: Base-Base interactions energy: -363.632 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.342 local terms energy: -134.207768 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 4.785 (S_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: 80 Temperature: 1.300000 Total energy: -471.744442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.744442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.576960 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -117.434 Base-Backbone interact. energy: 0.036 local terms energy: -121.683820 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -503.956460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.985369 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -133.124 Base-Backbone interact. energy: -1.119 local terms energy: -137.519902 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.092802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351868 (E_RNA) where: Base-Base interactions energy: -451.204 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.003 local terms energy: -159.422972 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -605.456325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.456325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072304 (E_RNA) where: Base-Base interactions energy: -446.167 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.015 local terms energy: -159.889762 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.511 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -599.233394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.233394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536660 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.005 local terms energy: -165.642891 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -577.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.138546 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.166 local terms energy: -158.203251 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -541.880834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415634 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -146.367 Base-Backbone interact. energy: 0.100 local terms energy: -147.002483 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -39.130 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -536.887520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274182 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -145.654 Base-Backbone interact. energy: 0.324 local terms energy: -132.943186 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -540.953704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319403 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -146.373 Base-Backbone interact. energy: 1.090 local terms energy: -142.579859 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -516.854152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.854152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062434 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -139.604 Base-Backbone interact. energy: 4.965 local terms energy: -139.733512 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -442.345078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.345078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.750747 (E_RNA) where: Base-Base interactions energy: -330.455 where: short stacking energy: -121.368 Base-Backbone interact. energy: 0.762 local terms energy: -119.445235 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -494.603734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052343 (E_RNA) where: Base-Base interactions energy: -358.828 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.065 local terms energy: -140.159234 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.834625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.834625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.962555 (E_RNA) where: Base-Base interactions energy: -449.694 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.004 local terms energy: -157.264468 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.570 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -607.999970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341125 (E_RNA) where: Base-Base interactions energy: -450.555 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.278 local terms energy: -157.507737 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.881 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: 82 Temperature: 1.000000 Total energy: -593.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493663 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.007 local terms energy: -160.877988 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -568.845662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.845662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193471 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.521 local terms energy: -145.942676 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -539.408863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281285 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -140.752 Base-Backbone interact. energy: 3.750 local terms energy: -141.718902 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -40.162 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -536.601200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.172097 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -146.893 Base-Backbone interact. energy: -1.469 local terms energy: -135.308561 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.830 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: 82 Temperature: 1.200000 Total energy: -524.465359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.145249 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -137.691 Base-Backbone interact. energy: -1.040 local terms energy: -139.907962 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -525.113587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.113587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774123 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -148.995 Base-Backbone interact. energy: 3.915 local terms energy: -131.642122 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.258 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -490.690074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.690074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.260399 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -129.840 Base-Backbone interact. energy: 1.500 local terms energy: -134.693818 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -37.025 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -422.126816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.126816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.454009 (E_RNA) where: Base-Base interactions energy: -331.973 where: short stacking energy: -120.994 Base-Backbone interact. energy: 5.042 local terms energy: -108.172592 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -607.137162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.137162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566938 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -176.039 Base-Backbone interact. energy: -0.001 local terms energy: -164.871525 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -601.128981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298358 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.239 local terms energy: -159.427781 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.929870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310946 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.063 local terms energy: -158.018815 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.592 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: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -585.005763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.282621 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.110 local terms energy: -163.731820 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -553.773574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494878 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -143.326 Base-Backbone interact. energy: 1.214 local terms energy: -146.249095 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -42.281 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -521.490314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.490314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.484722 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.396 local terms energy: -121.829178 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -38.768 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -520.670079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.670079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.826863 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.775 local terms energy: -137.716870 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 4.157 (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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -534.012601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.012601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.434349 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.483 local terms energy: -140.291649 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -489.441572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.120654 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -129.539 Base-Backbone interact. energy: 0.173 local terms energy: -126.611939 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -445.948310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.948310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459378 (E_RNA) where: Base-Base interactions energy: -342.408 where: short stacking energy: -120.066 Base-Backbone interact. energy: 0.103 local terms energy: -108.978975 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -608.516341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.516341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.819701 (E_RNA) where: Base-Base interactions energy: -444.184 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.001 local terms energy: -164.634582 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.611875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.611875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086710 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.005 local terms energy: -158.444131 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -602.379062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896524 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.824012 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -582.796140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988613 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -162.337 Base-Backbone interact. energy: 0.199 local terms energy: -148.807489 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -554.287327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723218 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -158.970 Base-Backbone interact. energy: -1.292 local terms energy: -142.749284 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -532.649299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.054883 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.128 local terms energy: -132.472727 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -538.875734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.875734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907593 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -149.145 Base-Backbone interact. energy: 3.940 local terms energy: -142.110693 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -40.755 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -509.253910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.253910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.731742 (E_RNA) where: Base-Base interactions energy: -384.377 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.622 local terms energy: -127.732688 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -476.165866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.165866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519256 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.288 local terms energy: -131.626101 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -416.967514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.967514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686199 (E_RNA) where: Base-Base interactions energy: -315.429 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.023 local terms energy: -106.340034 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -612.929844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.929844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.256650 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.002 local terms energy: -166.215392 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.168 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.333164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.333164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.389135 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.001 local terms energy: -163.428377 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -589.666029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990429 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.001 local terms energy: -156.752339 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -556.347631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.347631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801928 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -157.928 Base-Backbone interact. energy: 4.689 local terms energy: -148.856469 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -568.447555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792780 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.002 local terms energy: -149.246730 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -548.244412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713502 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -148.968 Base-Backbone interact. energy: 0.270 local terms energy: -141.551544 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -522.759724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.759724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212690 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -145.314 Base-Backbone interact. energy: 0.413 local terms energy: -139.623273 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.147 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: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -503.508924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.581262 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -141.468 Base-Backbone interact. energy: 1.132 local terms energy: -131.877474 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -38.059 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: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -491.986515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.722814 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.529 local terms energy: -130.976862 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -434.468905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.468905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.481403 (E_RNA) where: Base-Base interactions energy: -321.599 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.992 local terms energy: -116.890533 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -612.655523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335818 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.157 local terms energy: -170.876371 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -601.471943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.471943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694616 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.239 local terms energy: -154.875260 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -594.482905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851556 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.459 local terms energy: -156.488996 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.135 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: 86 Temperature: 1.050000 Total energy: -555.613872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.613872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890633 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.036 local terms energy: -146.669323 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -554.603418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825939 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.435 local terms energy: -148.134626 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -40.587 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -562.030754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247059 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.140 local terms energy: -147.835436 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.250916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.250916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888953 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -136.972 Base-Backbone interact. energy: -0.798 local terms energy: -140.009378 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -509.497308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.497308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.860602 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -137.552 Base-Backbone interact. energy: 0.001 local terms energy: -132.430702 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -497.414722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.414722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.790084 (E_RNA) where: Base-Base interactions energy: -381.335 where: short stacking energy: -138.869 Base-Backbone interact. energy: 0.658 local terms energy: -123.113228 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -433.543350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.543350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.290345 (E_RNA) where: Base-Base interactions energy: -345.481 where: short stacking energy: -128.965 Base-Backbone interact. energy: 3.803 local terms energy: -99.612244 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -25.201 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -613.797774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.797774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.080387 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.062 local terms energy: -169.652023 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -600.428076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829776 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -175.855 Base-Backbone interact. energy: -0.164 local terms energy: -164.074829 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -592.194381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409343 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.000 local terms energy: -151.531314 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.054 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: 87 Temperature: 1.050000 Total energy: -564.993579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535055 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -158.556 Base-Backbone interact. energy: 2.002 local terms energy: -150.399069 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -558.871196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.634252 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -152.993 Base-Backbone interact. energy: 0.219 local terms energy: -155.231175 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -42.432 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: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -568.240166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416462 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.009 local terms energy: -140.475348 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -520.856417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.856417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668645 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -144.129 Base-Backbone interact. energy: 2.383 local terms energy: -138.342756 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -505.849887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096507 (E_RNA) where: Base-Base interactions energy: -367.307 where: short stacking energy: -143.751 Base-Backbone interact. energy: -1.022 local terms energy: -142.767902 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -496.447477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372216 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.420 local terms energy: -124.975617 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -38.128 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -425.233452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.233452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.947655 (E_RNA) where: Base-Base interactions energy: -315.949 where: short stacking energy: -114.670 Base-Backbone interact. energy: 0.987 local terms energy: -117.852004 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -613.159327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.159327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.553543 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.002 local terms energy: -166.792914 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.044 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -605.748487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.994700 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.123 local terms energy: -165.277509 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.609 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -605.968234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.968234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096126 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.012 local terms energy: -163.159592 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -566.610538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.610538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865384 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -155.164 Base-Backbone interact. energy: 0.484 local terms energy: -152.577055 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -571.205524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.205524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570557 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.069 local terms energy: -150.321842 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -550.777200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703020 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -156.773 Base-Backbone interact. energy: 0.780 local terms energy: -145.275988 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.926 (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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -518.980538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.980538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206357 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.729 local terms energy: -128.248866 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -503.793942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.793942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719970 (E_RNA) where: Base-Base interactions energy: -376.170 where: short stacking energy: -137.464 Base-Backbone interact. energy: 0.368 local terms energy: -128.917581 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -41.212 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -504.279889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.813477 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.338 local terms energy: -118.693922 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -421.475384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.475384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.772606 (E_RNA) where: Base-Base interactions energy: -317.476 where: short stacking energy: -112.761 Base-Backbone interact. energy: 3.597 local terms energy: -111.894300 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -25.733 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: 89 Temperature: 0.900000 Total energy: -616.000993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.000993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.472909 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.165 local terms energy: -163.693190 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -51.526 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.188583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.502732 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.083 local terms energy: -166.154140 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -600.360294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651577 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.167 local terms energy: -163.775380 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -590.201019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326011 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.031 local terms energy: -162.844559 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -547.461275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.742541 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -145.969 Base-Backbone interact. energy: -1.134 local terms energy: -142.968507 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -531.955261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592825 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.175 local terms energy: -133.026556 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -39.281 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -532.810261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.810261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.093191 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -144.915 Base-Backbone interact. energy: 2.460 local terms energy: -134.964748 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -38.850 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: 89 Temperature: 1.250000 Total energy: -500.366799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037682 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -137.563 Base-Backbone interact. energy: -0.358 local terms energy: -129.368061 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -518.587499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049718 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -146.471 Base-Backbone interact. energy: 0.643 local terms energy: -138.523224 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -417.137058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.137058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.315412 (E_RNA) where: Base-Base interactions energy: -309.708 where: short stacking energy: -110.486 Base-Backbone interact. energy: 4.925 local terms energy: -117.533264 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.218836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.218836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967329 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.000 local terms energy: -160.235324 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -52.130 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -607.787500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.787500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960642 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -162.533118 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -603.995490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.369836 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.043 local terms energy: -157.575791 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.363 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -591.354776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695296 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.052 local terms energy: -162.460528 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -544.414441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398054 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.265 local terms energy: -135.998974 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -41.164 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -553.365385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.365385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761840 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.090 local terms energy: -146.313845 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -41.975 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -540.121773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283303 (E_RNA) where: Base-Base interactions energy: -408.483 where: short stacking energy: -148.517 Base-Backbone interact. energy: 1.212 local terms energy: -135.011992 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 2.162 (S_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: 90 Temperature: 1.250000 Total energy: -495.841209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.520036 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.480 local terms energy: -129.310816 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 2.679 (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: 90 Temperature: 1.300000 Total energy: -428.991966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.991966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.351095 (E_RNA) where: Base-Base interactions energy: -326.773 where: short stacking energy: -119.885 Base-Backbone interact. energy: 2.501 local terms energy: -112.992649 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -500.870113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.870113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455533 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -136.473 Base-Backbone interact. energy: 1.171 local terms energy: -126.950112 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.542024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931044 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.239528 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.648 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: 91 Temperature: 0.950000 Total energy: -602.426674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.426674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611825 (E_RNA) where: Base-Base interactions energy: -444.682 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.002 local terms energy: -157.928061 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.405 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: 91 Temperature: 1.000000 Total energy: -595.669430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696870 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.280 local terms energy: -164.837007 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -593.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.639012 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.611 local terms energy: -158.903546 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -531.135197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.049626 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.911 local terms energy: -145.425562 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -540.791797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361095 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -147.051 Base-Backbone interact. energy: 3.209 local terms energy: -144.196035 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -521.436859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.436859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730244 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -142.681 Base-Backbone interact. energy: 0.581 local terms energy: -132.384478 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 3.293 (S_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: 91 Temperature: 1.250000 Total energy: -498.221905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.221905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392406 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -134.841 Base-Backbone interact. energy: 5.475 local terms energy: -128.538649 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -423.266044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.266044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.895030 (E_RNA) where: Base-Base interactions energy: -313.940 where: short stacking energy: -112.227 Base-Backbone interact. energy: 1.452 local terms energy: -123.420970 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -492.355811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.355811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.109175 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.037 local terms energy: -129.319198 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.753 (S_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: -628.261580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.261580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.317557 (E_RNA) where: Base-Base interactions energy: -456.657 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.002 local terms energy: -171.760049 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -605.563200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.563200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.734047 (E_RNA) where: Base-Base interactions energy: -449.280 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.001 local terms energy: -156.452271 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.056 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -593.832909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423937 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.240 local terms energy: -165.563300 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -592.141158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513164 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.251 local terms energy: -152.000128 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -50.367 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -556.661884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027316 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -157.930 Base-Backbone interact. energy: 0.345 local terms energy: -145.508449 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -554.219999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610323 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -152.297 Base-Backbone interact. energy: 2.396 local terms energy: -142.462213 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -40.762 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -509.405237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.405237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.105325 (E_RNA) where: Base-Base interactions energy: -378.161 where: short stacking energy: -141.273 Base-Backbone interact. energy: -1.198 local terms energy: -133.746124 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 3.700 (S_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: 92 Temperature: 1.250000 Total energy: -514.477119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.318606 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.385 local terms energy: -128.705967 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -38.350 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: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -500.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.198210 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -134.081 Base-Backbone interact. energy: -0.836 local terms energy: -115.935380 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -422.234407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.234407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.557470 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -109.091 Base-Backbone interact. energy: 3.098 local terms energy: -119.698932 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -618.764931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.764931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.968476 (E_RNA) where: Base-Base interactions energy: -453.284 where: short stacking energy: -178.287 Base-Backbone interact. energy: -0.005 local terms energy: -165.679672 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.921 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: 93 Temperature: 0.950000 Total energy: -609.000583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.659633 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.002 local terms energy: -156.499950 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -594.659064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956127 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.074 local terms energy: -164.422688 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.431 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -546.558606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.558606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.901863 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.187 local terms energy: -139.534727 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -582.153527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703727 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.166 local terms energy: -153.899704 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -504.710833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.670402 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -139.859 Base-Backbone interact. energy: 3.445 local terms energy: -142.282338 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 6.960 (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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -533.517441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591223 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.367 local terms energy: -140.209622 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -524.683442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.683442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821603 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.251 local terms energy: -136.367263 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -41.459 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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -525.491653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.491653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.981730 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -136.675 Base-Backbone interact. energy: 2.641 local terms energy: -136.296638 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -402.144928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.144928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.660701 (E_RNA) where: Base-Base interactions energy: -300.075 where: short stacking energy: -102.047 Base-Backbone interact. energy: 1.424 local terms energy: -111.009216 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -612.682824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.682824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.932603 (E_RNA) where: Base-Base interactions energy: -448.294 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.001 local terms energy: -164.836100 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -605.369137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.369137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419618 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.292 local terms energy: -165.758459 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -596.626831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936420 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.006 local terms energy: -155.546899 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -549.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.147268 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -151.451 Base-Backbone interact. energy: -1.248 local terms energy: -132.116457 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -40.423 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -585.466671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543924 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.000 local terms energy: -158.098237 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.719 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -526.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.833220 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.760 local terms energy: -123.919346 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -532.263183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.263183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909070 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -143.923 Base-Backbone interact. energy: -1.017 local terms energy: -143.092952 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -523.697562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.334403 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -145.348 Base-Backbone interact. energy: -1.471 local terms energy: -131.609370 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -520.040627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.251169 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -150.911 Base-Backbone interact. energy: 0.953 local terms energy: -115.820817 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -424.957609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.957609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.153796 (E_RNA) where: Base-Base interactions energy: -321.176 where: short stacking energy: -113.673 Base-Backbone interact. energy: 0.904 local terms energy: -109.882181 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -620.062885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.062885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.288593 (E_RNA) where: Base-Base interactions energy: -448.921 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.587 local terms energy: -170.780898 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.034 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -603.861710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.232427 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.002 local terms energy: -172.379115 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.884 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -590.957369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365058 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.002 local terms energy: -149.485751 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -591.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021014 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.002 local terms energy: -158.081858 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -536.553991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.446012 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.340 local terms energy: -137.474018 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -40.916 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -528.494180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.494180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.509670 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -147.953 Base-Backbone interact. energy: -1.065 local terms energy: -135.473670 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -505.325136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.325136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.155363 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.890 local terms energy: -130.118222 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -503.346918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.346918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.734534 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -147.597 Base-Backbone interact. energy: 1.485 local terms energy: -133.979847 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -507.427474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.427474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.856341 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -143.148 Base-Backbone interact. energy: 2.673 local terms energy: -118.406311 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -38.243 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -410.764048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.764048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.998823 (E_RNA) where: Base-Base interactions energy: -317.253 where: short stacking energy: -110.429 Base-Backbone interact. energy: 4.956 local terms energy: -99.749698 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -611.794590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.794590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.957246 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.004 local terms energy: -168.586077 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.595 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.240567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756258 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.009 local terms energy: -161.242994 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -598.893207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129148 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.320 local terms energy: -163.649432 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.448470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.960288 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.240 local terms energy: -149.556398 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -534.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318627 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -150.424 Base-Backbone interact. energy: 1.609 local terms energy: -127.106174 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -539.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.742996 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.577 local terms energy: -136.508684 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -533.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.021766 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.312 local terms energy: -141.858683 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -519.059459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.059459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.986704 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.551 local terms energy: -130.548511 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.927 (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: 96 Temperature: 1.300000 Total energy: -426.073698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.073698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.716789 (E_RNA) where: Base-Base interactions energy: -328.253 where: short stacking energy: -109.969 Base-Backbone interact. energy: 2.060 local terms energy: -103.523748 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -509.506480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.506480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048626 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -142.312 Base-Backbone interact. energy: 1.135 local terms energy: -117.561931 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.582985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808565 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.002 local terms energy: -163.421261 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.118 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -607.221801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.221801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271309 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.041 local terms energy: -163.957336 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -596.120964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680783 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.001 local terms energy: -152.646943 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -590.939661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442259 (E_RNA) where: Base-Base interactions energy: -442.305 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.673 local terms energy: -148.464501 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.919 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -544.316535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.316535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505023 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -148.750 Base-Backbone interact. energy: 3.029 local terms energy: -143.766759 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -523.200335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.200335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550533 (E_RNA) where: Base-Base interactions energy: -393.014 where: short stacking energy: -140.798 Base-Backbone interact. energy: 1.189 local terms energy: -131.725268 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -41.282 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: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -516.611149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.890888 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -138.941 Base-Backbone interact. energy: 0.791 local terms energy: -134.600759 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 4.280 (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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -507.536991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.536991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744038 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.735 local terms energy: -130.827484 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -37.432 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -420.273757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.273757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.697317 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -111.996 Base-Backbone interact. energy: 0.050 local terms energy: -112.303901 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -490.219308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.357395 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -142.273 Base-Backbone interact. energy: -1.227 local terms energy: -113.135989 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -612.436018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.436018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.636705 (E_RNA) where: Base-Base interactions energy: -452.555 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.001 local terms energy: -160.080713 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -51.665 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: 98 Temperature: 0.950000 Total energy: -601.044339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.199933 (E_RNA) where: Base-Base interactions energy: -449.116 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.280 local terms energy: -151.804124 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.223 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -592.468081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.672091 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.004 local terms energy: -148.429469 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -593.711574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936310 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.122 local terms energy: -156.332214 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -50.721 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.461171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510769 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.947 local terms energy: -145.390985 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -536.131014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.131014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.549618 (E_RNA) where: Base-Base interactions energy: -398.053 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.081 local terms energy: -138.416445 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -36.995 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -529.220328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.800835 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.593 local terms energy: -138.963659 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -500.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.684531 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -141.074 Base-Backbone interact. energy: 2.133 local terms energy: -119.854171 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -36.397 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -494.735122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.735122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.040480 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.781 local terms energy: -135.544155 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -39.463 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -403.782832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.782832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.978392 (E_RNA) where: Base-Base interactions energy: -296.672 where: short stacking energy: -100.450 Base-Backbone interact. energy: -1.229 local terms energy: -111.603281 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -608.010407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.010407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.366155 (E_RNA) where: Base-Base interactions energy: -446.832 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.006 local terms energy: -162.215243 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -601.160766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.160766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340946 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.219114 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -595.038889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088535 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.124 local terms energy: -154.030866 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -534.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298002 (E_RNA) where: Base-Base interactions energy: -387.112 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.294 local terms energy: -147.892331 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -587.823495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.823495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190405 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.001 local terms energy: -156.049974 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -532.867609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.962609 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.964 local terms energy: -137.170158 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -524.937446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.980506 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -144.507 Base-Backbone interact. energy: 0.012 local terms energy: -135.948301 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -518.532829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.420379 (E_RNA) where: Base-Base interactions energy: -388.245 where: short stacking energy: -137.221 Base-Backbone interact. energy: 0.245 local terms energy: -134.419512 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -37.085 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -487.573319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794886 (E_RNA) where: Base-Base interactions energy: -351.940 where: short stacking energy: -127.691 Base-Backbone interact. energy: 1.048 local terms energy: -141.903344 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -397.279710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.279710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.186810 (E_RNA) where: Base-Base interactions energy: -301.308 where: short stacking energy: -95.372 Base-Backbone interact. energy: 0.349 local terms energy: -102.225992 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -603.937314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.937314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495530 (E_RNA) where: Base-Base interactions energy: -456.180 where: short stacking energy: -180.772 Base-Backbone interact. energy: -0.001 local terms energy: -148.314074 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -46.855 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -597.349222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670938 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -156.871039 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -48.471 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -586.856143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962671 (E_RNA) where: Base-Base interactions energy: -447.180 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.013 local terms energy: -139.770429 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -546.306858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450984 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.020 local terms energy: -144.307055 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -43.587 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -586.083718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783311 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.003 local terms energy: -158.506710 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -544.427921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.427921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.869308 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -151.550 Base-Backbone interact. energy: -1.477 local terms energy: -139.788138 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -517.734239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.096350 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -136.644 Base-Backbone interact. energy: 1.283 local terms energy: -123.240848 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -519.597335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.597335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.895753 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.119 local terms energy: -133.583864 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -497.336182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.336182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607163 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -143.503 Base-Backbone interact. energy: -1.548 local terms energy: -117.968152 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -36.166 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -395.849081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.849081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.117435 (E_RNA) where: Base-Base interactions energy: -300.644 where: short stacking energy: -105.746 Base-Backbone interact. energy: 1.258 local terms energy: -107.730964 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.495796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.742503 (E_RNA) where: Base-Base interactions energy: -446.796 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.001 local terms energy: -160.159067 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -600.332076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832220 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.000 local terms energy: -160.994832 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.514 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -591.232380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597271 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.002 local terms energy: -148.643304 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -578.858760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854961 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.020 local terms energy: -149.316479 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -523.963953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.963953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.081018 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.365 local terms energy: -130.941936 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.477 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.029651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.029651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373089 (E_RNA) where: Base-Base interactions energy: -394.003 where: short stacking energy: -144.739 Base-Backbone interact. energy: -2.735 local terms energy: -137.635127 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -527.629622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.629622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.377169 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -142.423 Base-Backbone interact. energy: 3.307 local terms energy: -139.575501 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -511.479445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.479445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139031 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -142.707 Base-Backbone interact. energy: 2.765 local terms energy: -136.646003 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -38.698 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -507.087079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.087079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317603 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -141.244 Base-Backbone interact. energy: 0.289 local terms energy: -118.571096 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -412.833403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.833403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.014399 (E_RNA) where: Base-Base interactions energy: -301.410 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.248 local terms energy: -118.356253 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 7.181 (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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.621951 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -172.268505 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -603.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014733 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.001 local terms energy: -158.261460 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -593.185170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.601782 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.001 local terms energy: -158.073125 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -570.012510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242970 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.001 local terms energy: -150.221096 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -539.291859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.734457 (E_RNA) where: Base-Base interactions energy: -401.785 where: short stacking energy: -142.838 Base-Backbone interact. energy: -1.082 local terms energy: -138.867618 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 2.443 (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: 102 Temperature: 1.150000 Total energy: -527.989077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780317 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -146.616 Base-Backbone interact. energy: -1.580 local terms energy: -131.799996 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -531.211162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.211162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366651 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -141.167 Base-Backbone interact. energy: -1.825 local terms energy: -134.474231 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -488.694167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.694167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915055 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.282 local terms energy: -129.571020 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -511.170969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719317 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -139.589 Base-Backbone interact. energy: 1.892 local terms energy: -134.188879 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -407.116532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.116532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398414 (E_RNA) where: Base-Base interactions energy: -293.863 where: short stacking energy: -107.775 Base-Backbone interact. energy: 0.356 local terms energy: -118.891494 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -613.079278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.079278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.251320 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.042 local terms energy: -170.923639 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.502 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: 103 Temperature: 0.950000 Total energy: -603.909066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258402 (E_RNA) where: Base-Base interactions energy: -442.474 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.001 local terms energy: -161.783884 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -591.095081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343470 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.041 local terms energy: -153.594682 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.375 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -580.756770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.197240 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.010 local terms energy: -147.101604 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -544.156940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.156940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553785 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.755 local terms energy: -140.241962 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -540.059640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.681520 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -151.726 Base-Backbone interact. energy: 0.894 local terms energy: -130.401713 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -518.813794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.873713 (E_RNA) where: Base-Base interactions energy: -381.430 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.334 local terms energy: -141.109220 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -520.712028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.712028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142799 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.069 local terms energy: -140.627804 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -41.943 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -507.766824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.766824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660498 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.815 local terms energy: -134.055842 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -378.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.418476 (E_RNA) where: Base-Base interactions energy: -269.034 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.355 local terms energy: -120.029519 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -610.563128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764866 (E_RNA) where: Base-Base interactions energy: -452.588 where: short stacking energy: -177.737 Base-Backbone interact. energy: -0.001 local terms energy: -158.176682 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.821 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -601.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728731 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -163.572290 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -605.059914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324292 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.001 local terms energy: -160.078140 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.109 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -583.260259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499804 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -171.121 Base-Backbone interact. energy: 0.519 local terms energy: -142.255797 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -48.701 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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -548.683288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866843 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -161.090 Base-Backbone interact. energy: 5.528 local terms energy: -128.332415 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -530.974992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.974992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.750732 (E_RNA) where: Base-Base interactions energy: -399.727 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.875 local terms energy: -132.898638 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -38.110 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -511.176086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.018755 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -141.594 Base-Backbone interact. energy: 1.305 local terms energy: -126.456970 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -505.365081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.365081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654655 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.072 local terms energy: -129.406303 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -38.352 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -505.898099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.898099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642580 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -141.492 Base-Backbone interact. energy: 1.207 local terms energy: -124.928055 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -391.710204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.710204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.624589 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -104.573 Base-Backbone interact. energy: 3.532 local terms energy: -107.430792 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -615.737025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.810391 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.004 local terms energy: -170.048006 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.725 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -611.987122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114253 (E_RNA) where: Base-Base interactions energy: -448.161 where: short stacking energy: -175.620 Base-Backbone interact. energy: -0.043 local terms energy: -163.909587 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.421 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: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.072255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578064 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.009 local terms energy: -157.151467 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -558.644764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261633 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -157.220 Base-Backbone interact. energy: -1.108 local terms energy: -150.401310 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -40.002 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -582.390050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631094 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.078 local terms energy: -155.723469 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -533.828395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.828395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.515388 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -144.805 Base-Backbone interact. energy: 1.101 local terms energy: -135.727050 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -37.811 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -518.581576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.581576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763215 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -146.246 Base-Backbone interact. energy: 3.033 local terms energy: -133.860825 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -502.923595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.923595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.900610 (E_RNA) where: Base-Base interactions energy: -369.277 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.040 local terms energy: -135.583535 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -477.814809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.814809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.484648 (E_RNA) where: Base-Base interactions energy: -351.921 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.561 local terms energy: -129.002573 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -412.874545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.874545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.463431 (E_RNA) where: Base-Base interactions energy: -306.215 where: short stacking energy: -108.739 Base-Backbone interact. energy: 0.448 local terms energy: -110.934993 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -611.321757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.321757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.633435 (E_RNA) where: Base-Base interactions energy: -449.424 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.280 local terms energy: -161.929750 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.282 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -606.771086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822247 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.042 local terms energy: -155.390041 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.408243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.408243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.892468 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.004 local terms energy: -157.564600 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -562.549381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043783 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.249 local terms energy: -147.446045 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.714 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -584.319717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.319717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485309 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.012 local terms energy: -154.218969 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -531.494505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.494505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282367 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -146.066 Base-Backbone interact. energy: -1.068 local terms energy: -132.750677 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.788 (S_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: 106 Temperature: 1.200000 Total energy: -533.206042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.206042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.768312 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -146.799 Base-Backbone interact. energy: 1.557 local terms energy: -139.832354 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -493.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.048493 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.410 local terms energy: -123.411652 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 1.963 (S_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: -470.662354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.340692 (E_RNA) where: Base-Base interactions energy: -358.072 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.186 local terms energy: -120.082440 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -402.272012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.272012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.489089 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -106.577 Base-Backbone interact. energy: 3.448 local terms energy: -115.216294 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -607.433743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.433743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.600021 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.041 local terms energy: -167.579479 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -608.527131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.527131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047099 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.011 local terms energy: -164.764467 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -596.964745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457880 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.001 local terms energy: -162.882259 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -587.142219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415578 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.018 local terms energy: -153.605909 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -546.697048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.178548 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -145.714 Base-Backbone interact. energy: 6.676 local terms energy: -147.429927 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -523.886961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.201398 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -143.266 Base-Backbone interact. energy: 0.051 local terms energy: -130.061523 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -525.484501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.484501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586144 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.397 local terms energy: -129.070826 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.942 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -501.904619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.904619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.783830 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.337 local terms energy: -119.413566 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -37.904 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -522.180198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.180198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296943 (E_RNA) where: Base-Base interactions energy: -381.996 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.408 local terms energy: -144.893205 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -412.932798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.932798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.978477 (E_RNA) where: Base-Base interactions energy: -312.616 where: short stacking energy: -112.167 Base-Backbone interact. energy: 3.676 local terms energy: -109.038493 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -22.906 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -615.264740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.264740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.395236 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.001 local terms energy: -167.550771 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -49.899 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: 108 Temperature: 0.950000 Total energy: -599.007761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333426 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.002 local terms energy: -152.952793 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -593.716892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837211 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.001 local terms energy: -147.023150 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -590.897575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272925 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.002 local terms energy: -158.511336 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.317 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -545.747306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158902 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -158.364 Base-Backbone interact. energy: 1.810 local terms energy: -133.460035 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -547.908938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070620 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -155.670 Base-Backbone interact. energy: 0.815 local terms energy: -138.604381 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -504.215571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.215571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.900752 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.206 local terms energy: -136.217365 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -508.193487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757242 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -140.036 Base-Backbone interact. energy: 4.192 local terms energy: -126.078815 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -491.748834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.748834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723391 (E_RNA) where: Base-Base interactions energy: -371.829 where: short stacking energy: -135.558 Base-Backbone interact. energy: -1.035 local terms energy: -119.859329 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -360.163388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.163388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.096132 (E_RNA) where: Base-Base interactions energy: -270.571 where: short stacking energy: -85.791 Base-Backbone interact. energy: -0.613 local terms energy: -97.912469 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 8.933 (S_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: 109 Temperature: 0.900000 Total energy: -612.034186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.034186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.606159 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.921 local terms energy: -160.314657 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -606.956879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246022 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.076 local terms energy: -167.825170 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.454 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -593.318702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723989 (E_RNA) where: Base-Base interactions energy: -436.270 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.001 local terms energy: -157.523413 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -553.043770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179875 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -145.816 Base-Backbone interact. energy: -2.181 local terms energy: -147.052780 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -596.328493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469700 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.000 local terms energy: -161.268309 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.622 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -547.679902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302378 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.862 local terms energy: -149.641985 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -542.096075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735546 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -157.927 Base-Backbone interact. energy: 0.326 local terms energy: -141.125182 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -42.574 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -504.945021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.945021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.585209 (E_RNA) where: Base-Base interactions energy: -371.685 where: short stacking energy: -133.781 Base-Backbone interact. energy: -1.262 local terms energy: -136.637766 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 4.640 (S_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: 109 Temperature: 1.300000 Total energy: -488.585078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.585078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.316708 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -134.462 Base-Backbone interact. energy: 0.586 local terms energy: -125.410386 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -370.482410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.953854 (E_RNA) where: Base-Base interactions energy: -269.423 where: short stacking energy: -97.215 Base-Backbone interact. energy: 0.200 local terms energy: -109.730112 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -610.310625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.668552 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.015 local terms energy: -162.672919 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.566 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.295689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384488 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.001 local terms energy: -166.440565 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -585.703766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949874 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.002 local terms energy: -151.685227 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.779 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -553.380352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303542 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -147.859 Base-Backbone interact. energy: -1.724 local terms energy: -154.124359 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -594.768886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124744 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.082 local terms energy: -159.726914 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -541.232439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452751 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -151.701 Base-Backbone interact. energy: -1.144 local terms energy: -137.169494 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -504.495292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.495292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.501006 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -139.376 Base-Backbone interact. energy: -1.053 local terms energy: -126.886520 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -530.970203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.337256 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.100 local terms energy: -138.119771 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -473.362462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.362462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.979664 (E_RNA) where: Base-Base interactions energy: -353.261 where: short stacking energy: -131.204 Base-Backbone interact. energy: -1.504 local terms energy: -122.214634 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -36.546 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -371.824170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.824170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502533 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.142 local terms energy: -103.345951 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 6.678 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -613.577916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692691 (E_RNA) where: Base-Base interactions energy: -449.937 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.043 local terms energy: -163.712062 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -614.349927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.486280 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.001 local terms energy: -166.565681 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -592.277263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847397 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.216 local terms energy: -158.865464 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.570 (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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -602.221297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605987 (E_RNA) where: Base-Base interactions energy: -442.193 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.002 local terms energy: -160.989049 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -545.056958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708668 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -152.729 Base-Backbone interact. energy: 1.020 local terms energy: -139.023693 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -37.338 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: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -527.822997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.822997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617546 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -141.734 Base-Backbone interact. energy: 1.752 local terms energy: -137.760745 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.437 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -517.027016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695621 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.949 local terms energy: -127.972756 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -511.888308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.888308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011347 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.641 local terms energy: -135.315824 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -490.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089672 (E_RNA) where: Base-Base interactions energy: -362.603 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.631 local terms energy: -130.855482 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -37.673 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -414.104409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.104409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.084533 (E_RNA) where: Base-Base interactions energy: -302.342 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.645 local terms energy: -118.098227 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 6.980 (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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -600.850668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966717 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -171.702 Base-Backbone interact. energy: 0.715 local terms energy: -160.257015 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.716 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -607.334363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.564126 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.156 local terms energy: -164.069960 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.994 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -595.614897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977673 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.001 local terms energy: -164.411417 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -48.107 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -590.531293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672837 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.000 local terms energy: -150.134351 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -545.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.300633 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -156.378 Base-Backbone interact. energy: 2.512 local terms energy: -133.948834 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -531.386956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.504347 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.483 local terms energy: -137.713236 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -533.924939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.744397 (E_RNA) where: Base-Base interactions energy: -395.220 where: short stacking energy: -146.381 Base-Backbone interact. energy: -1.491 local terms energy: -138.033537 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -40.684 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -510.768776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.768776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.456611 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -136.011 Base-Backbone interact. energy: 0.736 local terms energy: -118.064156 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -457.769912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.769912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899037 (E_RNA) where: Base-Base interactions energy: -343.196 where: short stacking energy: -127.411 Base-Backbone interact. energy: 1.704 local terms energy: -117.407193 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -518.892278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.532170 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -140.157 Base-Backbone interact. energy: -1.177 local terms energy: -133.553980 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -609.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.497854 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.005 local terms energy: -163.538322 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -606.362312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.499163 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.001 local terms energy: -160.830140 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -594.071576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348382 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -166.658443 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -586.111842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.111842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343931 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.001 local terms energy: -149.738004 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -552.765593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.899585 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -157.233 Base-Backbone interact. energy: 0.913 local terms energy: -148.341159 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.812831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.369967 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.146 local terms energy: -151.482310 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -516.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015782 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -143.022 Base-Backbone interact. energy: 0.510 local terms energy: -136.422277 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -480.784182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.784182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.228608 (E_RNA) where: Base-Base interactions energy: -358.962 where: short stacking energy: -130.023 Base-Backbone interact. energy: 1.807 local terms energy: -128.073171 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -507.333298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591433 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.534 local terms energy: -127.786113 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 3.258 (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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -493.402601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.402601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.594001 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.231 local terms energy: -127.847865 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 8.191 (S_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: 114 Temperature: 0.900000 Total energy: -611.078369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.078369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337742 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.291 local terms energy: -170.039157 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -607.569404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633107 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.211 local terms energy: -158.056950 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.315226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487003 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.000082 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.236 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -592.969031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588006 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.001 local terms energy: -154.879820 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -528.479972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.479972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.868039 (E_RNA) where: Base-Base interactions energy: -388.267 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.928 local terms energy: -148.204519 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -541.160251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.956291 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.692 local terms energy: -131.265521 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -512.912482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.912482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825815 (E_RNA) where: Base-Base interactions energy: -384.902 where: short stacking energy: -142.417 Base-Backbone interact. energy: 0.605 local terms energy: -131.528589 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 2.913 (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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -459.293658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.293658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.981951 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -133.969 Base-Backbone interact. energy: 0.189 local terms energy: -114.415812 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -496.522577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.522577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.664154 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.470 local terms energy: -124.048649 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -492.690512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.690512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923529 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -134.421 Base-Backbone interact. energy: -0.464 local terms energy: -125.778914 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -615.619515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.619515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923217 (E_RNA) where: Base-Base interactions energy: -448.645 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.001 local terms energy: -168.111499 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -603.153791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.196349 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.010 local terms energy: -156.372440 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.043 (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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -595.627667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.844920 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.010 local terms energy: -161.340118 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -585.078223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750362 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.042 local terms energy: -158.519142 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -537.517413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.169586 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -155.087 Base-Backbone interact. energy: 0.422 local terms energy: -133.358988 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -541.438273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212614 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -144.886 Base-Backbone interact. energy: 1.216 local terms energy: -142.984970 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -526.063059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.063059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.420408 (E_RNA) where: Base-Base interactions energy: -381.451 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.999 local terms energy: -145.002096 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -515.451119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.848767 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -149.089 Base-Backbone interact. energy: -1.044 local terms energy: -131.514229 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.398 (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: 115 Temperature: 1.300000 Total energy: -448.966478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.966478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.719121 (E_RNA) where: Base-Base interactions energy: -336.695 where: short stacking energy: -123.190 Base-Backbone interact. energy: 1.952 local terms energy: -121.975823 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 7.753 (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: 115 Temperature: 1.350000 Total energy: -479.221024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.221024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.459895 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.522 local terms energy: -119.875630 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -37.737 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -620.296082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.296082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.343489 (E_RNA) where: Base-Base interactions energy: -448.271 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.123 local terms energy: -171.949987 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -606.487711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756242 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -176.938 Base-Backbone interact. energy: -0.041 local terms energy: -161.077072 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.518 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -595.066491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283355 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.175 local terms energy: -152.621648 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -590.459363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.459363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888289 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.016 local terms energy: -155.578024 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -548.783328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739890 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -143.204 Base-Backbone interact. energy: 0.602 local terms energy: -151.124665 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -542.970364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272004 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -152.789 Base-Backbone interact. energy: 0.509 local terms energy: -145.673547 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -509.798463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.905691 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -146.524 Base-Backbone interact. energy: 0.686 local terms energy: -137.297284 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 4.107 (S_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: 116 Temperature: 1.250000 Total energy: -525.881002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.881002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.236030 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -148.490 Base-Backbone interact. energy: -1.855 local terms energy: -135.810009 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -497.198136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.198136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.998255 (E_RNA) where: Base-Base interactions energy: -373.144 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.341 local terms energy: -126.513724 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -37.468 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -447.792088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.792088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918676 (E_RNA) where: Base-Base interactions energy: -343.410 where: short stacking energy: -125.526 Base-Backbone interact. energy: 2.972 local terms energy: -109.480213 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.361299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520092 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.001 local terms energy: -167.857070 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -51.971 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -602.403516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.403516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514146 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.123 local terms energy: -159.322122 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -597.183389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862889 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.001 local terms energy: -156.456843 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.122 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -594.650991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542648 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.011 local terms energy: -164.497431 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -541.312478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.828987 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -143.964 Base-Backbone interact. energy: -1.671 local terms energy: -147.640382 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -526.899361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865649 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -141.694 Base-Backbone interact. energy: -1.014 local terms energy: -136.199373 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 2.966 (S_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: 117 Temperature: 1.200000 Total energy: -497.689512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.689512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.329215 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -134.733 Base-Backbone interact. energy: -1.861 local terms energy: -126.584079 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -518.547278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126213 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.187 local terms energy: -129.210574 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -528.768279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.768279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267221 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.892 local terms energy: -127.691207 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -42.411 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: 117 Temperature: 1.350000 Total energy: -437.257314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.257314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.743937 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -129.981 Base-Backbone interact. energy: 0.765 local terms energy: -95.594023 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -28.912 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.890655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285307 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.243 local terms energy: -164.793249 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -601.449548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710033 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.672 local terms energy: -157.660046 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -590.937569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.937569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234160 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.530 local terms energy: -155.120288 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -591.423060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701879 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.009 local terms energy: -160.271906 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.690 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -533.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.365379 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -153.363 Base-Backbone interact. energy: 0.441 local terms energy: -135.232328 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -532.894514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.876345 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -138.493 Base-Backbone interact. energy: -0.217 local terms energy: -140.218522 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -42.483 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -523.316437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.316437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.557682 (E_RNA) where: Base-Base interactions energy: -385.070 where: short stacking energy: -140.023 Base-Backbone interact. energy: 3.101 local terms energy: -143.588233 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -531.785549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.785549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.221564 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.955 local terms energy: -130.013618 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -38.081 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -532.039813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831982 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -151.778 Base-Backbone interact. energy: 2.105 local terms energy: -135.325771 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -447.425138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.425138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.784887 (E_RNA) where: Base-Base interactions energy: -355.102 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.717 local terms energy: -94.399993 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -29.278 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.144015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437138 (E_RNA) where: Base-Base interactions energy: -449.131 where: short stacking energy: -176.290 Base-Backbone interact. energy: -0.001 local terms energy: -160.305754 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -608.178896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330483 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.198 local terms energy: -160.345285 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.115 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -589.635683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711679 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.001 local terms energy: -154.627298 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -547.718641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.718641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153893 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.520 local terms energy: -151.059127 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -40.541 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -586.631124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926019 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.002 local terms energy: -151.890933 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.310 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -544.963977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210001 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -144.048 Base-Backbone interact. energy: 0.774 local terms energy: -145.364193 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -527.410739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732694 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.060 local terms energy: -138.189330 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -528.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.715201 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -148.708 Base-Backbone interact. energy: 1.481 local terms energy: -137.026322 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -498.872819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.872819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.653150 (E_RNA) where: Base-Base interactions energy: -378.205 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.811 local terms energy: -122.636898 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 2.780 (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: 119 Temperature: 1.350000 Total energy: -450.486956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.486956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.700696 (E_RNA) where: Base-Base interactions energy: -341.609 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.486 local terms energy: -111.605615 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -617.894907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.894907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.502968 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.000 local terms energy: -170.549156 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.286 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: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -611.979722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.979722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088849 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.043 local terms energy: -164.797283 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.940 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -595.596592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760717 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -163.073010 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -554.436396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.436396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899297 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -151.524 Base-Backbone interact. energy: 0.425 local terms energy: -139.527333 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -538.245973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.649709 (E_RNA) where: Base-Base interactions energy: -393.724 where: short stacking energy: -142.225 Base-Backbone interact. energy: 0.200 local terms energy: -147.831368 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -553.612244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410654 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.049 local terms energy: -132.236685 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.895 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -529.538961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.538961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931316 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.668 local terms energy: -129.991306 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -511.507512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.507512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.591459 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.406 local terms energy: -133.158503 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -466.790468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.324704 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -128.052 Base-Backbone interact. energy: 0.426 local terms energy: -126.129259 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -470.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263386 (E_RNA) where: Base-Base interactions energy: -367.322 where: short stacking energy: -134.234 Base-Backbone interact. energy: 2.309 local terms energy: -113.250351 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 7.266 (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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -615.817287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.817287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.298682 (E_RNA) where: Base-Base interactions energy: -451.128 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.000 local terms energy: -165.362714 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -605.914510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113264 (E_RNA) where: Base-Base interactions energy: -443.227 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.004 local terms energy: -163.486066 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -600.940967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.940967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288843 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -160.621178 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.348 (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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -559.639556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134931 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.780 local terms energy: -149.326109 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -41.014 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -531.121056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.121056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.150272 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.879 local terms energy: -135.324620 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -531.111400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.129196 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.203 local terms energy: -137.584047 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -555.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784532 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -163.369 Base-Backbone interact. energy: 0.377 local terms energy: -139.239258 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -508.539456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.539456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.226426 (E_RNA) where: Base-Base interactions energy: -380.048 where: short stacking energy: -140.531 Base-Backbone interact. energy: -2.034 local terms energy: -130.003705 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -441.847606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.847606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.514665 (E_RNA) where: Base-Base interactions energy: -337.077 where: short stacking energy: -122.799 Base-Backbone interact. energy: 0.729 local terms energy: -108.167199 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -502.634761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.634761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.831612 (E_RNA) where: Base-Base interactions energy: -375.055 where: short stacking energy: -135.437 Base-Backbone interact. energy: 1.771 local terms energy: -130.548158 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -39.608 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -606.128699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407012 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.013367 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -607.171587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.171587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901905 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.001 local terms energy: -168.376868 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -601.520619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735332 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.206 local terms energy: -163.788166 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -556.133239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.599534 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.412 local terms energy: -133.673320 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -545.060035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.060035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.510066 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.899 local terms energy: -144.562176 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -544.813376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.813376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403822 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.336 local terms energy: -137.157524 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -581.249673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592830 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.587 local terms energy: -149.072580 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -511.798146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178498 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.637 local terms energy: -127.708828 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -499.652786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.652786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.868332 (E_RNA) where: Base-Base interactions energy: -371.946 where: short stacking energy: -139.171 Base-Backbone interact. energy: 0.648 local terms energy: -131.570720 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -429.219862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.219862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.900714 (E_RNA) where: Base-Base interactions energy: -313.949 where: short stacking energy: -115.940 Base-Backbone interact. energy: 0.155 local terms energy: -119.106784 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -612.463988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.463988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896735 (E_RNA) where: Base-Base interactions energy: -452.561 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.125 local terms energy: -160.210495 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -605.336516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.336516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.839110 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -167.742328 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.788 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.028466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664373 (E_RNA) where: Base-Base interactions energy: -442.997 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.001 local terms energy: -156.666585 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.988 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -558.448324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.208117 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -153.782 Base-Backbone interact. energy: 2.052 local terms energy: -157.031249 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -533.897960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.897960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.748190 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.086 local terms energy: -130.075782 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -39.207 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -585.163418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556788 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.004 local terms energy: -151.354145 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -520.257324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.257324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.132295 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -140.032 Base-Backbone interact. energy: 1.514 local terms energy: -134.205656 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -517.385432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.385432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.607355 (E_RNA) where: Base-Base interactions energy: -389.999 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.235 local terms energy: -133.373324 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 6.222 (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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -516.538970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.538970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965438 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -146.138 Base-Backbone interact. energy: 0.238 local terms energy: -136.130968 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -39.524 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -429.821797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.821797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.540760 (E_RNA) where: Base-Base interactions energy: -319.419 where: short stacking energy: -123.667 Base-Backbone interact. energy: 1.119 local terms energy: -114.240652 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -614.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.836315 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.003 local terms energy: -165.796306 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -609.470027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.470027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.672601 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.217 local terms energy: -166.405180 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -567.377721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559339 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.522 local terms energy: -149.587507 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.833 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: 124 Temperature: 1.050000 Total energy: -590.769535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650853 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -163.541 Base-Backbone interact. energy: 0.681 local terms energy: -161.024948 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.002 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -588.534757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847637 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.001 local terms energy: -149.798922 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -523.800234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.800234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.908437 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.963 local terms energy: -130.050759 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -37.651 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -519.119772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.119772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.501097 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.025 local terms energy: -121.096364 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -525.595054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.595054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.190108 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -140.954 Base-Backbone interact. energy: 1.350 local terms energy: -140.242173 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -503.695994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.695994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.137074 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -142.935 Base-Backbone interact. energy: 3.892 local terms energy: -123.593787 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -403.135556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.135556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.353803 (E_RNA) where: Base-Base interactions energy: -309.894 where: short stacking energy: -102.334 Base-Backbone interact. energy: 2.061 local terms energy: -107.026131 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -610.423165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.561546 (E_RNA) where: Base-Base interactions energy: -453.411 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.158 local terms energy: -156.992639 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -575.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465756 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.775 local terms energy: -151.793095 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -41.036 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -601.077368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.545287 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.071 local terms energy: -156.949836 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -593.865259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963425 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.180 local terms energy: -156.196684 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -584.012610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.012610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394939 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.786 local terms energy: -154.745669 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.801005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829637 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.907 local terms energy: -139.992558 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -520.568043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.568043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370971 (E_RNA) where: Base-Base interactions energy: -382.861 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.534 local terms energy: -139.742884 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -516.140435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.058005 (E_RNA) where: Base-Base interactions energy: -376.164 where: short stacking energy: -137.808 Base-Backbone interact. energy: 0.621 local terms energy: -144.515319 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 3.918 (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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -483.741981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809957 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -136.894 Base-Backbone interact. energy: 0.258 local terms energy: -116.941795 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 2.068 (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: 125 Temperature: 1.350000 Total energy: -457.005592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.278031 (E_RNA) where: Base-Base interactions energy: -337.782 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.031 local terms energy: -123.464668 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -576.683604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819214 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -154.761 Base-Backbone interact. energy: 0.325 local terms energy: -161.171464 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -43.237 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -604.315501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.963155 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.006 local terms energy: -163.800183 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -47.572 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -593.952573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725164 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.001 local terms energy: -164.279381 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -595.654037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083343 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.000 local terms energy: -158.316376 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -583.316785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873172 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.157 local terms energy: -150.424133 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.460 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: 126 Temperature: 1.150000 Total energy: -541.649368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212400 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -153.973 Base-Backbone interact. energy: 0.146 local terms energy: -139.498252 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -541.208351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.208351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836472 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.964 local terms energy: -143.944969 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -507.459471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.459471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791160 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.885 local terms energy: -135.647322 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -479.639021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.639021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015969 (E_RNA) where: Base-Base interactions energy: -370.152 where: short stacking energy: -143.006 Base-Backbone interact. energy: 0.240 local terms energy: -112.104100 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -490.318072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.318072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817598 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -136.060 Base-Backbone interact. energy: 0.887 local terms energy: -132.363802 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -575.127865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461810 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -160.154 Base-Backbone interact. energy: 2.241 local terms energy: -154.447121 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -607.624710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.624710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965832 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.003 local terms energy: -167.676272 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -602.106471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437053 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.156 local terms energy: -164.738654 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -597.413924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991190 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.333 local terms energy: -163.439693 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.421 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -590.490885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811354 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.215 local terms energy: -165.082151 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -533.840780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.378875 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.254 local terms energy: -134.001223 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -518.532406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.388341 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -144.910 Base-Backbone interact. energy: 3.368 local terms energy: -135.937875 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 3.856 (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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -517.751055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.424844 (E_RNA) where: Base-Base interactions energy: -386.933 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.652 local terms energy: -131.381618 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -511.003461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.003461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.079237 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -143.659 Base-Backbone interact. energy: 2.071 local terms energy: -131.604364 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -503.307026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007089 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -137.814 Base-Backbone interact. energy: 0.954 local terms energy: -133.376171 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.730465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.730465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353046 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.003 local terms energy: -167.853613 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.801 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -581.844550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274268 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -163.853 Base-Backbone interact. energy: 0.321 local terms energy: -149.515974 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -42.716 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.297607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.297607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458150 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.158 local terms energy: -163.587574 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -52.418 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -595.132781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274836 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.082 local terms energy: -155.286227 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -584.953175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015372 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -156.696541 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -541.980696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013811 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.822 local terms energy: -148.326822 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -527.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.635655 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -149.715 Base-Backbone interact. energy: -1.515 local terms energy: -129.988008 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -512.963147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.963147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.890175 (E_RNA) where: Base-Base interactions energy: -380.596 where: short stacking energy: -139.251 Base-Backbone interact. energy: -1.300 local terms energy: -133.126758 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -493.538407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.538407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.813925 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.262 local terms energy: -132.994288 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -502.845817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.845817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.077893 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.480 local terms energy: -129.692089 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.643917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.643917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725067 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.000 local terms energy: -171.382111 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -601.393531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.269155 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.001 local terms energy: -158.709090 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -573.426740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843127 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -153.673 Base-Backbone interact. energy: 0.881 local terms energy: -150.676316 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -603.220344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310117 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.124 local terms energy: -157.507744 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.199 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -583.516314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.516314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913734 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.197 local terms energy: -158.407487 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -529.824326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063255 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.956 local terms energy: -133.821237 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -520.088881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.088881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355134 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -142.521 Base-Backbone interact. energy: 0.735 local terms energy: -127.916508 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -503.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.148969 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.761 local terms energy: -132.449968 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -492.594551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924787 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -141.309 Base-Backbone interact. energy: 2.750 local terms energy: -131.531385 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -489.601246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.601246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.770385 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -131.204 Base-Backbone interact. energy: -0.793 local terms energy: -125.408045 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -614.666631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.666631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.308987 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.005 local terms energy: -174.351417 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -616.667663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.667663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.773117 (E_RNA) where: Base-Base interactions energy: -445.148 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.001 local terms energy: -171.685298 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -604.227210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.227210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.456347 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.000 local terms energy: -163.200919 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -559.260702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512865 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -152.745 Base-Backbone interact. energy: -1.379 local terms energy: -140.731275 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -40.692 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: 130 Temperature: 1.100000 Total energy: -578.073974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.073974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770564 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.018 local terms energy: -146.298569 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -534.405904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.405904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.887786 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -140.441 Base-Backbone interact. energy: 4.886 local terms energy: -142.316248 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -516.192864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.192864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.644194 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -134.914 Base-Backbone interact. energy: 0.018 local terms energy: -140.518177 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -38.710 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -482.533164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.533164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.127444 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.531 local terms energy: -122.864929 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -496.211890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.211890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.876719 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.956 local terms energy: -122.187398 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -518.007577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.665071 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -144.076 Base-Backbone interact. energy: -1.610 local terms energy: -128.952270 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -614.376629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.533343 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -165.761742 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -608.636685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.636685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976355 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.001 local terms energy: -170.915704 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.957761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102701 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.001 local terms energy: -156.429286 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -593.520697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744873 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.002 local terms energy: -162.893338 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.979 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -546.780494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250337 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -154.452 Base-Backbone interact. energy: 3.687 local terms energy: -141.421849 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -42.079 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: 131 Temperature: 1.150000 Total energy: -524.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641150 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -149.008 Base-Backbone interact. energy: 2.711 local terms energy: -131.404202 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -514.760113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374847 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -138.223 Base-Backbone interact. energy: 0.396 local terms energy: -129.319073 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -37.862 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -494.987806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.987806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.900155 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.442 local terms energy: -122.712249 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -37.710 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -481.397767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.594774 (E_RNA) where: Base-Base interactions energy: -360.223 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.720 local terms energy: -122.651747 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -36.628 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -496.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.574388 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.820 local terms energy: -136.532819 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -614.698214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.698214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.855987 (E_RNA) where: Base-Base interactions energy: -448.336 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.002 local terms energy: -166.925841 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -609.569469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.569469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083439 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.157 local terms energy: -162.306391 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.374 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -594.561000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197449 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.575 local terms energy: -158.633653 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.200 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.397419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.397419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792039 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.125 local terms energy: -147.550399 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.395 (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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -531.259030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709195 (E_RNA) where: Base-Base interactions energy: -400.904 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.397 local terms energy: -131.408956 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 1.450 (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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -548.944867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429880 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.044 local terms energy: -150.503424 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -38.498 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: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -496.348695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807461 (E_RNA) where: Base-Base interactions energy: -371.064 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.336 local terms energy: -133.212461 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -507.626257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.626257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.038247 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.971 local terms energy: -122.203110 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -487.535781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.535781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.081729 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -133.241 Base-Backbone interact. energy: 5.882 local terms energy: -137.970279 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -495.234202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.234202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.862761 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.367 local terms energy: -117.734870 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -606.182217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265058 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -174.982 Base-Backbone interact. energy: 1.147 local terms energy: -158.874079 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.691 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -609.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.508559 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.001 local terms energy: -172.861082 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -600.084065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393758 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.002 local terms energy: -163.182389 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -578.067541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257038 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.001 local terms energy: -149.753900 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -536.604215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.456656 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.130 local terms energy: -142.935247 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -35.952 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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -499.722450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.879607 (E_RNA) where: Base-Base interactions energy: -369.775 where: short stacking energy: -137.907 Base-Backbone interact. energy: 1.068 local terms energy: -133.172417 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -532.626164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048695 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -151.812 Base-Backbone interact. energy: 0.316 local terms energy: -124.817285 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -487.981390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.981390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.583378 (E_RNA) where: Base-Base interactions energy: -358.963 where: short stacking energy: -126.018 Base-Backbone interact. energy: 0.221 local terms energy: -129.840702 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -499.360160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515439 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.755 local terms energy: -133.158005 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -507.283920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.899339 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -143.465 Base-Backbone interact. energy: 2.149 local terms energy: -129.412984 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.323 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -617.950559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.950559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.995132 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.001 local terms energy: -167.098571 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -606.285963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496197 (E_RNA) where: Base-Base interactions energy: -446.743 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.002 local terms energy: -160.368061 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389276 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.013 local terms energy: -160.127439 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.599 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -585.703996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074421 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -153.633102 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -530.088274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.088274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605455 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -149.941 Base-Backbone interact. energy: 2.079 local terms energy: -135.792673 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -512.431302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.431302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523316 (E_RNA) where: Base-Base interactions energy: -379.964 where: short stacking energy: -134.671 Base-Backbone interact. energy: 0.452 local terms energy: -135.011171 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -36.455 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -533.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312995 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -146.541 Base-Backbone interact. energy: 0.328 local terms energy: -135.141379 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -497.840816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.840816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314539 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -140.568 Base-Backbone interact. energy: 0.905 local terms energy: -123.479283 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -508.684183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.684183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917766 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -142.435 Base-Backbone interact. energy: -1.413 local terms energy: -128.643822 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -495.412126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.412126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.428370 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -139.747 Base-Backbone interact. energy: 0.618 local terms energy: -118.584566 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -611.799224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959182 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.000 local terms energy: -168.945020 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.492 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -599.113526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319511 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -161.347172 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -591.185418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645088 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.710 local terms energy: -157.370154 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.846704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.776436 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.480 local terms energy: -160.680241 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -540.664338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.354675 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -147.280 Base-Backbone interact. energy: 1.549 local terms energy: -140.825506 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -523.566843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.303795 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.010 local terms energy: -125.465905 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -41.428 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -501.473725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.473725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.118685 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.267 local terms energy: -133.115988 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.594 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -522.348473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.687416 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -136.064 Base-Backbone interact. energy: 0.338 local terms energy: -133.230056 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -496.927521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.927521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.473486 (E_RNA) where: Base-Base interactions energy: -373.081 where: short stacking energy: -138.826 Base-Backbone interact. energy: 2.765 local terms energy: -128.157376 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -505.226332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.226332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.633267 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -144.492 Base-Backbone interact. energy: 0.006 local terms energy: -116.157565 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -612.193343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.193343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334995 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.123 local terms energy: -165.341611 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.093 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -610.678150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757301 (E_RNA) where: Base-Base interactions energy: -445.793 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.001 local terms energy: -164.963332 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -594.077805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184946 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -171.681 Base-Backbone interact. energy: 0.224 local terms energy: -148.404262 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -590.567744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998360 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.010 local terms energy: -150.211215 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -541.461740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109278 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.188 local terms energy: -136.243607 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -532.216472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.216472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.798988 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.799 local terms energy: -129.239518 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -39.000 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -528.105247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.647352 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -143.985 Base-Backbone interact. energy: -1.029 local terms energy: -131.972603 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -494.308387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.973646 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.536 local terms energy: -137.276222 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -482.732657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631782 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.128 local terms energy: -125.634183 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -490.338188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.338188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984438 (E_RNA) where: Base-Base interactions energy: -365.651 where: short stacking energy: -139.217 Base-Backbone interact. energy: 0.249 local terms energy: -129.582581 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.531459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.767461 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.001 local terms energy: -161.781344 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -52.040 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: 137 Temperature: 0.950000 Total energy: -611.326062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.553517 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.042 local terms energy: -168.258986 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.854 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -592.717135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885733 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.152 local terms energy: -150.063497 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.891285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391315 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -168.168 Base-Backbone interact. energy: 0.373 local terms energy: -150.448704 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.836 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: 137 Temperature: 1.100000 Total energy: -550.427604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.221333 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -148.769 Base-Backbone interact. energy: 2.182 local terms energy: -151.629679 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -523.793484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.793484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.096568 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -142.936 Base-Backbone interact. energy: 1.456 local terms energy: -147.429665 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -503.126194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.126194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.483206 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.262 local terms energy: -139.044522 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -506.290603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.290603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665584 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -144.149 Base-Backbone interact. energy: -2.023 local terms energy: -113.631575 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -500.748978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.748978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.314040 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -140.906 Base-Backbone interact. energy: 0.876 local terms energy: -131.657520 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -34.683 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -498.653254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.653254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.397184 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.722 local terms energy: -122.272500 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -40.724 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: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -604.758585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039552 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -175.775 Base-Backbone interact. energy: -0.004 local terms energy: -159.836760 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.398 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -604.529500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.529500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651123 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.002 local terms energy: -162.916525 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -589.737644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.737644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071161 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.004 local terms energy: -165.919087 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.573 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -588.281661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959831 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.042 local terms energy: -154.535148 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -544.433969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.433969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259874 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.939 local terms energy: -134.813947 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -40.752 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -536.945764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.945764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148114 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.745 local terms energy: -146.157631 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.557 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -499.057521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.096459 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.583 local terms energy: -122.087353 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -495.861003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.861003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.281090 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -136.470 Base-Backbone interact. energy: 1.522 local terms energy: -121.759048 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -502.636765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.636765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485144 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -130.886 Base-Backbone interact. energy: 3.776 local terms energy: -140.466462 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.848 (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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -497.782132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.782132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.395929 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -145.404 Base-Backbone interact. energy: 0.355 local terms energy: -122.848240 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.542 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.445679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853472 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.156 local terms energy: -161.332514 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.153 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.411326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.996854 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.029 local terms energy: -162.196177 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -608.578098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.726800 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.302 local terms energy: -167.084768 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.826703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024816 (E_RNA) where: Base-Base interactions energy: -439.878 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.001 local terms energy: -155.146433 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -541.724575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.724575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.628040 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.076 local terms energy: -126.038745 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -540.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050027 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.546 local terms energy: -131.227748 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -38.325 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -530.738728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.738728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233054 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -145.053 Base-Backbone interact. energy: -1.435 local terms energy: -141.923000 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -43.181 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -503.135654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.135654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.999859 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.872 local terms energy: -131.415362 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -36.141 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -490.854738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.854738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.864229 (E_RNA) where: Base-Base interactions energy: -357.245 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.101 local terms energy: -134.518554 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -36.552 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -493.483717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.483717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893772 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -137.372 Base-Backbone interact. energy: 2.331 local terms energy: -133.061937 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.264178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.574821 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.592 local terms energy: -168.857013 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -605.663714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.663714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071959 (E_RNA) where: Base-Base interactions energy: -448.545 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.000 local terms energy: -157.526875 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.112 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -604.598173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.598173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735757 (E_RNA) where: Base-Base interactions energy: -451.847 where: short stacking energy: -172.223 Base-Backbone interact. energy: 1.251 local terms energy: -154.139793 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.139 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -592.600203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768755 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.001 local terms energy: -163.955462 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -537.129719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.129719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.838204 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.488 local terms energy: -140.823142 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -529.584350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.584350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718146 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -152.720 Base-Backbone interact. energy: 0.107 local terms energy: -131.645510 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -42.126 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: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -514.780818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.780818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793101 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.206 local terms energy: -130.961984 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -522.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.735295 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -148.979 Base-Backbone interact. energy: -1.278 local terms energy: -127.165044 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -39.997 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -497.542867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.542867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.157659 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -141.460 Base-Backbone interact. energy: 0.429 local terms energy: -134.244650 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.615 (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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -496.444696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.444696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.473800 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.089 local terms energy: -133.575132 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.520102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854070 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.008 local terms energy: -165.466258 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -599.232217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585607 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -170.831 Base-Backbone interact. energy: 1.832 local terms energy: -161.773145 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.400 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -609.452552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735860 (E_RNA) where: Base-Base interactions energy: -445.434 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.041 local terms energy: -164.260575 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -49.738 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -598.805546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241592 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.002 local terms energy: -156.466165 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -550.419845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160134 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -151.924 Base-Backbone interact. energy: 4.313 local terms energy: -150.558925 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.288 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -537.016757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728128 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -158.273 Base-Backbone interact. energy: 1.958 local terms energy: -137.944259 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 2.711 (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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -534.207937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.815889 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.590 local terms energy: -132.224144 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -506.062048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.062048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.614341 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -143.569 Base-Backbone interact. energy: 3.302 local terms energy: -124.153993 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -501.563581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.563581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.387985 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -144.884 Base-Backbone interact. energy: 0.855 local terms energy: -114.277402 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 3.824 (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: 141 Temperature: 1.350000 Total energy: -483.639871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.639871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.682307 (E_RNA) where: Base-Base interactions energy: -353.054 where: short stacking energy: -139.767 Base-Backbone interact. energy: 2.818 local terms energy: -136.446202 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 3.042 (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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -617.553043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.553043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.188879 (E_RNA) where: Base-Base interactions energy: -447.523 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.124 local terms energy: -170.541722 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.169 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -598.060089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553243 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.956992 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.000 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: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -606.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.118421 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.001 local terms energy: -162.568551 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -596.535270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940281 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.145 local terms energy: -165.806588 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -544.239870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.864960 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -144.161 Base-Backbone interact. energy: 1.151 local terms energy: -150.443656 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -40.890 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -537.820838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.138615 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.111 local terms energy: -150.776453 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -521.474819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669475 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.551 local terms energy: -127.331874 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -38.354 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -517.401545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.401545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316337 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.203 local terms energy: -135.697194 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -504.378886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.378886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412143 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -142.054 Base-Backbone interact. energy: -1.218 local terms energy: -132.823641 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -34.316 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -507.020368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.020368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268750 (E_RNA) where: Base-Base interactions energy: -381.874 where: short stacking energy: -134.840 Base-Backbone interact. energy: 0.912 local terms energy: -127.306518 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -613.885236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.885236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.291506 (E_RNA) where: Base-Base interactions energy: -451.925 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.124 local terms energy: -162.243142 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.445 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -612.650429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.650429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803726 (E_RNA) where: Base-Base interactions energy: -444.732 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.000 local terms energy: -168.071181 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -601.100366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.258061 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.004 local terms energy: -163.563638 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.158 (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: 143 Temperature: 1.050000 Total energy: -590.606920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980465 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.000 local terms energy: -151.465121 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.952 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -549.503226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.503226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.356842 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.881 local terms energy: -142.993635 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -524.925611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.925611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.234365 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.256 local terms energy: -129.593517 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -527.879827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.879827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019304 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -142.474 Base-Backbone interact. energy: -1.439 local terms energy: -138.966597 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -519.477583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.020118 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.259 local terms energy: -129.295504 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -495.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.060516 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.715 local terms energy: -113.970252 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -33.372 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -496.293977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.293977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838072 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -140.465 Base-Backbone interact. energy: 0.505 local terms energy: -119.091242 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -37.126 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -618.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.457842 (E_RNA) where: Base-Base interactions energy: -450.643 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.001 local terms energy: -168.814327 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.870 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.760393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017198 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.002 local terms energy: -161.005746 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -50.368 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.427127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622554 (E_RNA) where: Base-Base interactions energy: -445.938 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.001 local terms energy: -153.684553 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -592.411864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445743 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.002 local terms energy: -157.693216 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -542.564774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311009 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -149.625 Base-Backbone interact. energy: 3.877 local terms energy: -154.109887 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -539.267431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.420227 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -149.317 Base-Backbone interact. energy: 1.152 local terms energy: -131.926170 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.497 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -529.451371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.138511 (E_RNA) where: Base-Base interactions energy: -387.482 where: short stacking energy: -149.080 Base-Backbone interact. energy: 2.843 local terms energy: -147.499514 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -525.999396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561962 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.599 local terms energy: -127.799678 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -496.203116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.203116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.637969 (E_RNA) where: Base-Base interactions energy: -374.266 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.580 local terms energy: -122.792134 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -462.141144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.629202 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.531 local terms energy: -98.252916 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 1.488 (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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -612.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.103946 (E_RNA) where: Base-Base interactions energy: -448.775 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.252 local terms energy: -164.076329 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.252 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -607.465289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.777854 (E_RNA) where: Base-Base interactions energy: -443.500 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.171 local terms energy: -164.106239 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.759 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -593.545792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769366 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.207304 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -592.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429147 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.006 local terms energy: -167.573693 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -549.244808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.244808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685035 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.718 local terms energy: -138.232667 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -527.100610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560727 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -136.899 Base-Backbone interact. energy: 0.436 local terms energy: -142.057207 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.460 (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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -523.481179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.494346 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.132 local terms energy: -136.299760 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -501.800007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755018 (E_RNA) where: Base-Base interactions energy: -380.511 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.879 local terms energy: -123.353393 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -514.560504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.560504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113280 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.451 local terms energy: -123.460021 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -39.684 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -471.904624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.904624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.401020 (E_RNA) where: Base-Base interactions energy: -363.275 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.344 local terms energy: -110.781889 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 2.496 (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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -616.363482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.763135 (E_RNA) where: Base-Base interactions energy: -449.841 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.002 local terms energy: -166.920074 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -601.936268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213074 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -177.288 Base-Backbone interact. energy: -0.001 local terms energy: -162.782841 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -599.173929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660922 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -160.002 Base-Backbone interact. energy: 0.431 local terms energy: -164.513684 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.272 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.780105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452714 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.003 local terms energy: -149.401254 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -540.663604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.663604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.332174 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -146.759 Base-Backbone interact. energy: 0.107 local terms energy: -140.779070 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.258 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -533.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177263 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.215 local terms energy: -144.259328 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -520.406403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.406403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584318 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.206 local terms energy: -143.039865 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 1.178 (S_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: 146 Temperature: 1.250000 Total energy: -506.733041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.249771 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.511 local terms energy: -135.569329 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -502.987944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.987944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560832 (E_RNA) where: Base-Base interactions energy: -386.912 where: short stacking energy: -141.933 Base-Backbone interact. energy: 0.383 local terms energy: -117.031377 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -36.491 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -480.828992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.813904 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -137.674 Base-Backbone interact. energy: 0.507 local terms energy: -109.661134 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.646867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724767 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.001 local terms energy: -164.775918 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -604.424244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683031 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.001 local terms energy: -165.708250 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.195 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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -602.792520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.792520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266043 (E_RNA) where: Base-Base interactions energy: -447.937 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.587 local terms energy: -154.742039 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -596.024808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314698 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.005 local terms energy: -159.577353 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -545.917344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260037 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -157.878 Base-Backbone interact. energy: 0.386 local terms energy: -134.582219 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -42.027 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -540.481473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.096150 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -150.568 Base-Backbone interact. energy: -1.069 local terms energy: -135.004489 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -518.024497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.024497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.883752 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.602 local terms energy: -130.787701 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 3.859 (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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -523.231448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.011719 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -145.215 Base-Backbone interact. energy: -1.221 local terms energy: -127.744648 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -36.790 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -513.910616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.910616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391261 (E_RNA) where: Base-Base interactions energy: -387.916 where: short stacking energy: -138.920 Base-Backbone interact. energy: -1.535 local terms energy: -127.940837 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -40.141 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -500.703230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602162 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.568 local terms energy: -132.504574 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -609.269604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342621 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.001 local terms energy: -168.706198 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.756 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -606.863891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.863891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056032 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.000 local terms energy: -165.916539 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -604.945939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078218 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.000 local terms energy: -163.838557 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -586.458264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687504 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.002 local terms energy: -152.152106 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -551.090178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785082 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -152.101 Base-Backbone interact. energy: 0.844 local terms energy: -140.943631 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -538.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479781 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.213 local terms energy: -150.712129 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -40.670 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -532.792647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.792647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.086273 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.873 local terms energy: -129.383477 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -39.106 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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -501.562073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.141333 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -145.843 Base-Backbone interact. energy: -1.285 local terms energy: -120.885764 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -501.573332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.688574 (E_RNA) where: Base-Base interactions energy: -366.992 where: short stacking energy: -139.597 Base-Backbone interact. energy: 0.063 local terms energy: -139.759750 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. 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: -496.722015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.380267 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.744 local terms energy: -126.016765 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.038 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: 149 Temperature: 0.900000 Total energy: -611.690135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.690135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.820389 (E_RNA) where: Base-Base interactions energy: -453.902 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.917984 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.591 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -602.869944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035212 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.004 local terms energy: -165.134572 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.935 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: 149 Temperature: 1.000000 Total energy: -605.554864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.554864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750224 (E_RNA) where: Base-Base interactions energy: -453.046 where: short stacking energy: -175.781 Base-Backbone interact. energy: -0.000 local terms energy: -153.732022 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -587.100246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.284836 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.001 local terms energy: -151.630347 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -540.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840786 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -154.225 Base-Backbone interact. energy: 1.925 local terms energy: -136.842563 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -542.685071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.685071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072743 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -154.547 Base-Backbone interact. energy: 0.978 local terms energy: -144.025473 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -528.979240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.718753 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -144.873 Base-Backbone interact. energy: -1.249 local terms energy: -137.986916 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -42.505 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -497.324390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.324390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.625251 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -134.733 Base-Backbone interact. energy: -1.049 local terms energy: -123.695072 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -37.299 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -492.129033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.129033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831667 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -139.679 Base-Backbone interact. energy: 2.601 local terms energy: -124.701420 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. 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: -492.167894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.108240 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -134.992 Base-Backbone interact. energy: 0.793 local terms energy: -124.417048 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -614.085951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.204593 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -177.077 Base-Backbone interact. energy: -0.301 local terms energy: -167.470629 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -606.465225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.465225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846305 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.001 local terms energy: -171.645491 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.917 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -604.443549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706740 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.862 local terms energy: -162.395113 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.097902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592236 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.003 local terms energy: -154.030361 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -544.455206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.455206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.861904 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -158.242 Base-Backbone interact. energy: 1.076 local terms energy: -126.987908 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.901 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -547.440346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.440346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829759 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.657 local terms energy: -137.974364 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -532.853299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804631 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.724 local terms energy: -133.186215 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -523.598905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.904366 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -143.659 Base-Backbone interact. energy: 0.162 local terms energy: -132.927333 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -39.931 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -499.912143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.829691 (E_RNA) where: Base-Base interactions energy: -359.958 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.041 local terms energy: -143.831137 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 3.918 (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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -486.086141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.086141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100483 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -134.333 Base-Backbone interact. energy: 2.288 local terms energy: -129.658045 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 6.014 (S_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: 151 Temperature: 0.900000 Total energy: -616.022370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.022370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.147062 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.001 local terms energy: -167.882400 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -609.680254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.680254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.923209 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -165.785483 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -590.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831008 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.213 local terms energy: -154.695481 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -596.001388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238130 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.812 local terms energy: -155.418552 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -552.558347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402691 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -152.932 Base-Backbone interact. energy: 0.066 local terms energy: -139.069719 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -529.213004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.213004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534017 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -155.862 Base-Backbone interact. energy: 2.542 local terms energy: -134.731529 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 1.321 (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: 151 Temperature: 1.200000 Total energy: -534.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436588 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.701 local terms energy: -134.442730 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -516.139208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.753301 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -147.595 Base-Backbone interact. energy: -1.891 local terms energy: -118.924306 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -36.885 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -482.826837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.408829 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -137.149 Base-Backbone interact. energy: -0.933 local terms energy: -111.555936 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -507.508571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.143384 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -143.246 Base-Backbone interact. energy: 1.321 local terms energy: -141.472031 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -604.761390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.761390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039423 (E_RNA) where: Base-Base interactions energy: -447.850 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.004 local terms energy: -157.185270 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -610.218956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.218956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.623470 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.866 local terms energy: -167.623856 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -28.587 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -606.628272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906788 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.005 local terms energy: -165.678592 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -579.870151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.870151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094728 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.048 local terms energy: -141.542692 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -544.616773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.616773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772690 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.859 local terms energy: -132.365522 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -531.930953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.930953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652104 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.118 local terms energy: -138.721771 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -531.360064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855854 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -150.023 Base-Backbone interact. energy: 1.451 local terms energy: -140.138081 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -43.053 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -514.794021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.579223 (E_RNA) where: Base-Base interactions energy: -380.661 where: short stacking energy: -145.490 Base-Backbone interact. energy: 5.978 local terms energy: -140.895930 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -39.843 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -504.864405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.864405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472335 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.103 local terms energy: -121.674717 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -36.810 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -444.062576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.475874 (E_RNA) where: Base-Base interactions energy: -349.922 where: short stacking energy: -121.023 Base-Backbone interact. energy: 5.109 local terms energy: -105.880365 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -620.316578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.471797 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.122 local terms energy: -173.052864 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -610.419144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.419144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506630 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.001 local terms energy: -165.244328 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.534656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.061439 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.002 local terms energy: -157.725607 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -595.160391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531723 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.411 local terms energy: -157.532130 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -540.680243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.680243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141021 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.933 local terms energy: -134.132508 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.007 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -529.340880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402510 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -146.156 Base-Backbone interact. energy: -2.402 local terms energy: -131.985651 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -532.576818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.576818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113651 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -155.628 Base-Backbone interact. energy: 2.288 local terms energy: -131.923158 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -504.341963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.341963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749295 (E_RNA) where: Base-Base interactions energy: -369.819 where: short stacking energy: -135.247 Base-Backbone interact. energy: 0.535 local terms energy: -136.465668 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -515.836996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.170994 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -146.709 Base-Backbone interact. energy: 5.567 local terms energy: -131.472868 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -456.747927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.747927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.349368 (E_RNA) where: Base-Base interactions energy: -349.178 where: short stacking energy: -135.425 Base-Backbone interact. energy: 0.205 local terms energy: -111.375889 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -615.832712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.832712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.211421 (E_RNA) where: Base-Base interactions energy: -446.788 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.123 local terms energy: -169.300813 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -602.584222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531229 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.001 local terms energy: -173.209779 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.542 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -603.101226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.101226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280761 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.001 local terms energy: -161.529297 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.298 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -594.993801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.504348 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.869 local terms energy: -158.649081 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.288 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -552.960285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.631962 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.695 local terms energy: -139.963605 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -518.629370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.629370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.868207 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.881 local terms energy: -129.774211 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -527.086407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.870609 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.183 local terms energy: -141.404902 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -526.263378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581485 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -145.277 Base-Backbone interact. energy: 0.291 local terms energy: -135.526311 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -523.373393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.373393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.121587 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -144.823 Base-Backbone interact. energy: 3.648 local terms energy: -145.809696 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -40.675 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -486.043306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.043306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460632 (E_RNA) where: Base-Base interactions energy: -371.882 where: short stacking energy: -134.770 Base-Backbone interact. energy: 2.070 local terms energy: -117.343654 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -613.421094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.421094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896034 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.003 local terms energy: -168.733966 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -607.275590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437148 (E_RNA) where: Base-Base interactions energy: -446.164 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.156 local terms energy: -161.865816 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -601.447730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752435 (E_RNA) where: Base-Base interactions energy: -447.582 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.172 local terms energy: -153.998451 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -597.665467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880105 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.330 local terms energy: -152.131572 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -543.016636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581015 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -150.456 Base-Backbone interact. energy: 2.438 local terms energy: -145.647014 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.064 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -538.341593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.590721 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.445 local terms energy: -136.450515 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -520.010207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.152970 (E_RNA) where: Base-Base interactions energy: -373.640 where: short stacking energy: -140.485 Base-Backbone interact. energy: 2.257 local terms energy: -149.770335 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -40.777 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -529.238247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422017 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -148.605 Base-Backbone interact. energy: 1.323 local terms energy: -136.687739 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -40.273 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -516.235577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.235577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253940 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -142.313 Base-Backbone interact. energy: 4.776 local terms energy: -138.468130 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -478.838084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.838084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376872 (E_RNA) where: Base-Base interactions energy: -348.562 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.163 local terms energy: -131.652083 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -613.082551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190486 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.001 local terms energy: -167.478850 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -604.201098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.019474 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.001 local terms energy: -160.999220 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -602.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908554 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.163 local terms energy: -168.207333 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.750 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -590.620412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925197 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.001 local terms energy: -157.547439 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.822 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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -542.289479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.289479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905189 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -151.516 Base-Backbone interact. energy: 0.616 local terms energy: -146.276008 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -546.342414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015995 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -147.174 Base-Backbone interact. energy: -1.233 local terms energy: -152.101151 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -532.919747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.919747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.611529 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -155.178 Base-Backbone interact. energy: 3.130 local terms energy: -139.023890 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -520.367864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.367864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.248270 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.556 local terms energy: -129.483810 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -37.915 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -511.611603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.611603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.919845 (E_RNA) where: Base-Base interactions energy: -374.742 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.764 local terms energy: -137.413607 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -476.839397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.839397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865614 (E_RNA) where: Base-Base interactions energy: -354.059 where: short stacking energy: -119.358 Base-Backbone interact. energy: 0.597 local terms energy: -126.508800 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.090321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178654 (E_RNA) where: Base-Base interactions energy: -446.011 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.135 local terms energy: -157.032640 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.048367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573702 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.043 local terms energy: -167.090780 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.852 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -593.845173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000331 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.001 local terms energy: -162.810679 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -594.859847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190310 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.001 local terms energy: -165.057427 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -537.427455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923578 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -147.513 Base-Backbone interact. energy: 0.604 local terms energy: -153.616298 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -38.869 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -545.397083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.397083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618600 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -151.558 Base-Backbone interact. energy: 1.983 local terms energy: -142.015769 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -521.129599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.645295 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -140.680 Base-Backbone interact. energy: -1.140 local terms energy: -122.984092 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -525.220854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.408505 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -150.864 Base-Backbone interact. energy: 0.636 local terms energy: -125.732721 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -499.381212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.381212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263674 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -145.824 Base-Backbone interact. energy: 1.266 local terms energy: -118.908438 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -487.407233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.407233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.618334 (E_RNA) where: Base-Base interactions energy: -370.095 where: short stacking energy: -132.637 Base-Backbone interact. energy: -1.042 local terms energy: -119.480899 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -33.642 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -622.129543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.129543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.280253 (E_RNA) where: Base-Base interactions energy: -454.448 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.123 local terms energy: -167.710083 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -600.041502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217904 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.005 local terms energy: -170.125509 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -602.122473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561243 (E_RNA) where: Base-Base interactions energy: -451.699 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.001 local terms energy: -150.860889 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.151 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.442693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284141 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.041 local terms energy: -157.959823 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.902 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -550.155146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.155146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715255 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -153.448 Base-Backbone interact. energy: 2.344 local terms energy: -131.613190 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -39.063 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -535.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.184063 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -147.126 Base-Backbone interact. energy: 1.506 local terms energy: -146.471747 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -39.921 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: 158 Temperature: 1.200000 Total energy: -532.645069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.645069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.493671 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.509 local terms energy: -131.006011 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -38.501 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -520.225727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.397162 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -148.770 Base-Backbone interact. energy: 0.724 local terms energy: -132.685957 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -503.903107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.903107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.831450 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -136.022 Base-Backbone interact. energy: 0.130 local terms energy: -139.966612 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -483.772355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.772355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.005037 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.308 local terms energy: -122.586143 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 3.233 (S_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: 159 Temperature: 0.900000 Total energy: -616.211968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.211968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.320308 (E_RNA) where: Base-Base interactions energy: -450.947 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.290 local terms energy: -165.083419 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -609.525208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.614232 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.001 local terms energy: -166.842690 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -591.916978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.916978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154491 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.175 local terms energy: -163.687663 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -589.935072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165775 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.002 local terms energy: -154.572476 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -547.256636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.256636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034701 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -152.107 Base-Backbone interact. energy: 2.272 local terms energy: -141.016640 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -539.663398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.663398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242234 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -149.140 Base-Backbone interact. energy: -1.257 local terms energy: -143.072484 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -518.893553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.893553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.511143 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -143.950 Base-Backbone interact. energy: -0.260 local terms energy: -128.959879 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -507.250677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.250677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790185 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -140.467 Base-Backbone interact. energy: -1.783 local terms energy: -116.103498 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -514.901707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907945 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.294 local terms energy: -129.122144 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -493.387161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331008 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -123.051 Base-Backbone interact. energy: 0.630 local terms energy: -116.144807 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -616.138239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.138239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255874 (E_RNA) where: Base-Base interactions energy: -446.767 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.000 local terms energy: -169.488628 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.825 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: 160 Temperature: 0.950000 Total energy: -611.049690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.933987 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.016 local terms energy: -164.601921 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.518 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -602.840699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341204 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.000 local terms energy: -160.254959 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -593.828852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196794 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.083 local terms energy: -154.256737 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -551.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.879169 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -156.784 Base-Backbone interact. energy: 4.532 local terms energy: -147.654976 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -41.850 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -538.417178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.417178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.725043 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -152.618 Base-Backbone interact. energy: 2.312 local terms energy: -135.086316 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -521.833218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.093730 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -142.137 Base-Backbone interact. energy: 0.430 local terms energy: -144.042793 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -39.838 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -506.361556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.361556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.182751 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.108 local terms energy: -126.414367 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 3.821 (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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -505.251442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266400 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.172 local terms energy: -138.437261 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -38.071 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -487.189595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.716281 (E_RNA) where: Base-Base interactions energy: -359.994 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.675 local terms energy: -127.046986 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -619.631865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.631865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.971473 (E_RNA) where: Base-Base interactions energy: -447.974 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.001 local terms energy: -171.997030 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.965731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156976 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.002 local terms energy: -170.350493 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -589.954864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325172 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.123 local terms energy: -153.642163 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -47.517 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -584.348752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579187 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.331 local terms energy: -147.168057 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -47.596 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: 161 Temperature: 1.100000 Total energy: -540.404791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242409 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -146.267 Base-Backbone interact. energy: 1.045 local terms energy: -149.126090 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -539.237383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.680365 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -147.038 Base-Backbone interact. energy: 1.933 local terms energy: -137.131471 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -523.984220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122657 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -150.199 Base-Backbone interact. energy: 3.161 local terms energy: -124.293385 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -38.711 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -523.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866432 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -141.026 Base-Backbone interact. energy: -0.822 local terms energy: -132.589901 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -483.695139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.602793 (E_RNA) where: Base-Base interactions energy: -357.176 where: short stacking energy: -136.242 Base-Backbone interact. energy: 0.087 local terms energy: -128.513319 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -503.920247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.920247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.681916 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -138.150 Base-Backbone interact. energy: 2.220 local terms energy: -113.495439 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -36.283 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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -625.604879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.604879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.803858 (E_RNA) where: Base-Base interactions energy: -453.339 where: short stacking energy: -177.102 Base-Backbone interact. energy: -0.587 local terms energy: -171.877971 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -602.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176379 (E_RNA) where: Base-Base interactions energy: -452.989 where: short stacking energy: -179.079 Base-Backbone interact. energy: -0.042 local terms energy: -150.145148 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.427984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695015 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.002 local terms energy: -162.488391 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.771 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -590.290706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714228 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.001 local terms energy: -160.172516 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -526.685529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.685529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363658 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.639 local terms energy: -134.121915 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -38.794 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -530.115571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.115571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712530 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -144.170 Base-Backbone interact. energy: 2.994 local terms energy: -140.128051 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -531.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.058413 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -144.110 Base-Backbone interact. energy: 0.906 local terms energy: -136.564985 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -506.155949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.155949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932332 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.589 local terms energy: -134.569947 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -37.560 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -478.442833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.517959 (E_RNA) where: Base-Base interactions energy: -358.499 where: short stacking energy: -130.788 Base-Backbone interact. energy: -1.504 local terms energy: -122.514948 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -472.521292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.521292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.744242 (E_RNA) where: Base-Base interactions energy: -350.774 where: short stacking energy: -120.879 Base-Backbone interact. energy: -1.041 local terms energy: -123.929286 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 3.223 (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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.264154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.264154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391394 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.001 local terms energy: -164.287183 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.127 (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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -617.489296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.489296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742027 (E_RNA) where: Base-Base interactions energy: -444.599 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -173.142975 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.508 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -600.803821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906232 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.012 local terms energy: -170.089352 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.817230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.817230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.393597 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.239 local terms energy: -156.925835 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -528.763600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.763600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.080122 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -146.911 Base-Backbone interact. energy: 0.196 local terms energy: -132.818938 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 1.317 (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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.731961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.224289 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -145.820 Base-Backbone interact. energy: 0.424 local terms energy: -133.516477 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -531.398349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084928 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -143.883 Base-Backbone interact. energy: 2.040 local terms energy: -136.256894 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -38.580 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -511.133248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.201060 (E_RNA) where: Base-Base interactions energy: -386.533 where: short stacking energy: -140.683 Base-Backbone interact. energy: 2.927 local terms energy: -131.594923 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -37.687 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -477.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.005130 (E_RNA) where: Base-Base interactions energy: -355.633 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.297 local terms energy: -123.075816 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -501.273491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.256910 (E_RNA) where: Base-Base interactions energy: -374.992 where: short stacking energy: -136.613 Base-Backbone interact. energy: 3.496 local terms energy: -130.760633 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.060 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -609.933612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.933612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.058372 (E_RNA) where: Base-Base interactions energy: -453.958 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.006 local terms energy: -157.377786 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -593.724128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846225 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.213 local terms energy: -155.997195 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -601.525323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871136 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.085 local terms energy: -162.352293 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -581.981860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455508 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.103 local terms energy: -157.372056 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -50.034 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: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -542.094215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.094215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434398 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -146.044 Base-Backbone interact. energy: 1.086 local terms energy: -153.738173 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -534.204909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.350079 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.843 local terms energy: -129.739553 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -37.162 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -529.612957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168272 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -145.591 Base-Backbone interact. energy: 1.363 local terms energy: -141.878219 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -503.601590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.751127 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -146.674 Base-Backbone interact. energy: 1.525 local terms energy: -114.963662 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -505.426074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.069288 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.567 local terms energy: -118.349849 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. 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: -474.607081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.607081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.200050 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -129.488 Base-Backbone interact. energy: 0.136 local terms energy: -128.574159 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 2.593 (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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -611.353307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.353307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671392 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.244 local terms energy: -165.512287 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.842384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078100 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.413 local terms energy: -158.378577 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.149892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287050 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.008 local terms energy: -152.141200 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -593.696854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.696854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854026 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.058 local terms energy: -152.765966 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -551.340131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.340131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788199 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -150.731 Base-Backbone interact. energy: 2.531 local terms energy: -145.682081 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -527.304896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911013 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -140.666 Base-Backbone interact. energy: 1.379 local terms energy: -139.980718 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -40.534 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -525.732349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.732349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245722 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.159 local terms energy: -132.574294 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -499.612766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.612766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.710342 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -137.548 Base-Backbone interact. energy: 0.773 local terms energy: -123.717096 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -505.524127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936392 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -136.936 Base-Backbone interact. energy: 0.374 local terms energy: -140.354573 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -484.870869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.870869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.141818 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.705 local terms energy: -121.105372 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -39.585 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: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -615.231397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.231397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.310669 (E_RNA) where: Base-Base interactions energy: -458.663 where: short stacking energy: -178.330 Base-Backbone interact. energy: -0.001 local terms energy: -156.646712 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -612.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182108 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.000 local terms energy: -171.973728 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -51.469 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -608.482203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.482203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585144 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.003 local terms energy: -164.368720 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -589.168774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424110 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.252 local terms energy: -157.969830 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -549.229870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.229870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.397767 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -157.558 Base-Backbone interact. energy: 2.943 local terms energy: -135.710046 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -41.370 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: 166 Temperature: 1.150000 Total energy: -537.979594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.902222 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -153.156 Base-Backbone interact. energy: 0.788 local terms energy: -142.333697 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -521.622897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.315947 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.199 local terms energy: -132.378969 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -498.935346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811269 (E_RNA) where: Base-Base interactions energy: -380.661 where: short stacking energy: -134.025 Base-Backbone interact. energy: 0.659 local terms energy: -119.809446 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -36.360 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -495.976909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.467412 (E_RNA) where: Base-Base interactions energy: -365.528 where: short stacking energy: -136.938 Base-Backbone interact. energy: 4.249 local terms energy: -138.188973 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 3.491 (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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -478.721728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.721728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311691 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -135.034 Base-Backbone interact. energy: 0.104 local terms energy: -122.086115 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 3.590 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -605.204758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852300 (E_RNA) where: Base-Base interactions energy: -448.104 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.012 local terms energy: -157.736311 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.781 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -598.232850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534285 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.002 local terms energy: -166.309179 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.808 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: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.999369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122390 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.003 local terms energy: -159.823027 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.018 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -595.401787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491567 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.042 local terms energy: -158.099511 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -537.935313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.935313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.069221 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -140.863 Base-Backbone interact. energy: 0.706 local terms energy: -142.583686 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -546.307764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687679 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.932 local terms energy: -145.710914 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -531.752500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078567 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -150.490 Base-Backbone interact. energy: 1.557 local terms energy: -140.625519 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -41.099 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: 167 Temperature: 1.250000 Total energy: -506.131320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.114974 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -144.959 Base-Backbone interact. energy: 0.972 local terms energy: -129.049329 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -507.701505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.701505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.475833 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -139.528 Base-Backbone interact. energy: 1.947 local terms energy: -126.686949 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -476.824862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.824862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.937660 (E_RNA) where: Base-Base interactions energy: -365.411 where: short stacking energy: -123.496 Base-Backbone interact. energy: 2.160 local terms energy: -114.687229 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.213694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.213694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.452489 (E_RNA) where: Base-Base interactions energy: -448.490 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.048 local terms energy: -163.070255 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -601.226225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740825 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.239 local terms energy: -166.378592 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.379788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626463 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.002 local terms energy: -151.602827 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -51.548 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -596.110455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664024 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.042 local terms energy: -162.072759 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -46.537 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -552.063791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.686073 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.099 local terms energy: -142.975567 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.968 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -537.504210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825121 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -151.427 Base-Backbone interact. energy: 3.216 local terms energy: -142.216396 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -42.785 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -507.056388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.195652 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -157.054 Base-Backbone interact. energy: 0.366 local terms energy: -111.802149 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -37.732 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -530.360921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.360921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.837982 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -144.876 Base-Backbone interact. energy: 1.063 local terms energy: -130.123430 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -518.234374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938545 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -143.605 Base-Backbone interact. energy: 2.122 local terms energy: -139.926653 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 1.704 (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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -480.589840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.589840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275852 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -131.942 Base-Backbone interact. energy: 1.797 local terms energy: -127.580809 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -605.528366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844413 (E_RNA) where: Base-Base interactions energy: -451.873 where: short stacking energy: -177.358 Base-Backbone interact. energy: -0.001 local terms energy: -153.988626 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -598.960554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064444 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.001 local terms energy: -158.979910 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.302 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -593.000911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269167 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.199760 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -49.179 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.907710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416080 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.002 local terms energy: -154.063498 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -551.492747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364053 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -154.301 Base-Backbone interact. energy: 0.349 local terms energy: -149.788576 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -42.177 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: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -552.180408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648616 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -146.245 Base-Backbone interact. energy: 0.554 local terms energy: -153.031657 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -40.119 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -515.086970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.310787 (E_RNA) where: Base-Base interactions energy: -373.736 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.696 local terms energy: -146.626659 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -524.898322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.898322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630517 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.155 local terms energy: -142.711910 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.959 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -503.191323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.191323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.606430 (E_RNA) where: Base-Base interactions energy: -381.092 where: short stacking energy: -144.099 Base-Backbone interact. energy: 0.608 local terms energy: -126.122643 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.718 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -479.143929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.143929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.657846 (E_RNA) where: Base-Base interactions energy: -362.488 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.176 local terms energy: -120.993368 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -610.159481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.159481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283514 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.863379 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.354 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: 170 Temperature: 0.950000 Total energy: -611.813519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.032895 (E_RNA) where: Base-Base interactions energy: -451.699 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.006 local terms energy: -160.327475 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.840 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -598.580281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011227 (E_RNA) where: Base-Base interactions energy: -443.434 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.044 local terms energy: -155.976259 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -592.446392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721334 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.041 local terms energy: -157.569865 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -46.483 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -547.700348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061716 (E_RNA) where: Base-Base interactions energy: -399.624 where: short stacking energy: -145.680 Base-Backbone interact. energy: 3.445 local terms energy: -151.883340 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -548.772330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788113 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -149.151 Base-Backbone interact. energy: 3.280 local terms energy: -150.657116 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -528.829430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455510 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -152.043 Base-Backbone interact. energy: 0.050 local terms energy: -129.580942 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -41.020 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -493.438249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.156353 (E_RNA) where: Base-Base interactions energy: -368.746 where: short stacking energy: -139.291 Base-Backbone interact. energy: 1.763 local terms energy: -132.173394 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -487.120172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.120172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.217635 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -136.944 Base-Backbone interact. energy: 0.266 local terms energy: -117.155698 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -35.669 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -499.310022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.196212 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -138.641 Base-Backbone interact. energy: 1.689 local terms energy: -125.544347 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -614.939442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.939442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.100266 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -166.215057 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.774 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: 171 Temperature: 0.950000 Total energy: -613.128475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.239310 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.041 local terms energy: -169.755781 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -589.632793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738141 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.000 local terms energy: -156.896587 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -588.310228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090633 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.003 local terms energy: -158.552205 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.405 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: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -546.586695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449359 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -153.338 Base-Backbone interact. energy: 1.317 local terms energy: -144.144212 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -536.935658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564602 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -157.131 Base-Backbone interact. energy: 0.097 local terms energy: -124.269606 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -39.681 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -541.996818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.888809 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -150.998 Base-Backbone interact. energy: 1.613 local terms energy: -147.669197 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -508.452890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.452890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062682 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -146.103 Base-Backbone interact. energy: 0.818 local terms energy: -119.753154 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 5.610 (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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -470.579007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.579007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.584497 (E_RNA) where: Base-Base interactions energy: -353.434 where: short stacking energy: -124.713 Base-Backbone interact. energy: -0.669 local terms energy: -122.481331 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -488.365039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.365039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.342466 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.834 local terms energy: -132.404546 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -608.452503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663051 (E_RNA) where: Base-Base interactions energy: -451.116 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.001 local terms energy: -157.546382 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.145 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -603.491548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643518 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.000 local terms energy: -159.077140 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -48.245 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: 172 Temperature: 1.000000 Total energy: -600.042269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.042269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370726 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.280 local terms energy: -160.653018 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -594.974153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123959 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.002 local terms energy: -164.328396 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -551.279884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789790 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -155.952 Base-Backbone interact. energy: 1.674 local terms energy: -139.190497 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -41.826 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -523.841141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.841141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431166 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -148.076 Base-Backbone interact. energy: -1.011 local terms energy: -140.025502 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -38.636 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -537.078469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.078469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263088 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -142.745 Base-Backbone interact. energy: 1.361 local terms energy: -140.683751 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -503.082844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.082844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.191083 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -141.214 Base-Backbone interact. energy: -1.011 local terms energy: -123.517067 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -32.493 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -471.939987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730992 (E_RNA) where: Base-Base interactions energy: -350.472 where: short stacking energy: -111.410 Base-Backbone interact. energy: 1.154 local terms energy: -125.412559 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -471.939610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.906765 (E_RNA) where: Base-Base interactions energy: -350.721 where: short stacking energy: -121.650 Base-Backbone interact. energy: 1.403 local terms energy: -128.588666 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.500884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846930 (E_RNA) where: Base-Base interactions energy: -458.670 where: short stacking energy: -177.354 Base-Backbone interact. energy: -0.000 local terms energy: -153.506178 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -608.388635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840927 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.000 local terms energy: -165.721307 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -601.061479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288508 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.003 local terms energy: -164.409239 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -596.238587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575511 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.000 local terms energy: -164.967169 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -554.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302887 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -157.275 Base-Backbone interact. energy: 1.160 local terms energy: -140.453784 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -42.661 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -538.643630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239478 (E_RNA) where: Base-Base interactions energy: -399.537 where: short stacking energy: -151.148 Base-Backbone interact. energy: 1.794 local terms energy: -141.496454 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -39.467 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -526.865345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.865345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135788 (E_RNA) where: Base-Base interactions energy: -399.473 where: short stacking energy: -143.492 Base-Backbone interact. energy: 0.148 local terms energy: -128.810574 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 1.270 (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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -480.278932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.278932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.443847 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.064 local terms energy: -123.458159 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -493.971032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.971032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.696742 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -133.062 Base-Backbone interact. energy: -1.350 local terms energy: -126.451336 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -494.362756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.821677 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.536 local terms energy: -118.607216 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -39.694 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: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -616.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.461606 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -177.301 Base-Backbone interact. energy: -0.003 local terms energy: -168.573696 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -611.937700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.937700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.169757 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.001 local terms energy: -171.460200 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -590.393043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880024 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.000 local terms energy: -159.448069 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -586.851440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118800 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.212 local terms energy: -156.598611 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -556.767900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198888 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -155.884 Base-Backbone interact. energy: 0.523 local terms energy: -146.095151 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -40.582 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -544.497101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372829 (E_RNA) where: Base-Base interactions energy: -402.069 where: short stacking energy: -148.047 Base-Backbone interact. energy: 0.164 local terms energy: -143.467660 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.993 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -528.856056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.407468 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -144.177 Base-Backbone interact. energy: 1.669 local terms energy: -142.730579 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -497.203520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.203520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485925 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -132.601 Base-Backbone interact. energy: -1.520 local terms energy: -133.991969 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -513.783179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.783179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264495 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -140.921 Base-Backbone interact. energy: 0.415 local terms energy: -134.570201 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -36.313 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: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -492.831057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851163 (E_RNA) where: Base-Base interactions energy: -382.423 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.714 local terms energy: -110.714120 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -38.596 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: 175 Temperature: 0.900000 Total energy: -617.286886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.286886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.579508 (E_RNA) where: Base-Base interactions energy: -448.806 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.000 local terms energy: -168.773235 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -593.119353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534464 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.071 local terms energy: -159.162129 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.672 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: 175 Temperature: 1.000000 Total energy: -599.631315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775531 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.003 local terms energy: -150.474324 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.751593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.751593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442395 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.045 local terms energy: -163.628622 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.252 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -539.696290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899700 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -148.654 Base-Backbone interact. energy: 1.773 local terms energy: -139.601511 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.621 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -538.127731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611377 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -147.373 Base-Backbone interact. energy: 0.148 local terms energy: -142.048712 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -505.802298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860270 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -135.776 Base-Backbone interact. energy: 1.490 local terms energy: -129.546630 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -522.192948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.192948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546718 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.902 local terms energy: -143.181626 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -473.982289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.982289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037577 (E_RNA) where: Base-Base interactions energy: -361.835 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.227 local terms energy: -116.975361 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -490.817018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.817018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307077 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.689 local terms energy: -127.535752 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.462835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.599511 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.367 local terms energy: -167.345541 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -47.846 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: 176 Temperature: 0.950000 Total energy: -600.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463238 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.002 local terms energy: -162.125634 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.045 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.140799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572331 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.042 local terms energy: -154.622373 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -595.048756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226601 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.123 local terms energy: -150.382590 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -561.916094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422198 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -154.839 Base-Backbone interact. energy: -1.100 local terms energy: -149.997326 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -545.974689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.142752 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -153.533 Base-Backbone interact. energy: 0.853 local terms energy: -138.181391 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -519.000509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.000509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.630423 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -145.760 Base-Backbone interact. energy: 1.751 local terms energy: -141.600246 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -493.209011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.345195 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -136.153 Base-Backbone interact. energy: 2.359 local terms energy: -120.508359 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -486.771466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.595750 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.366 local terms energy: -127.819333 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -459.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.651267 (E_RNA) where: Base-Base interactions energy: -334.124 where: short stacking energy: -124.341 Base-Backbone interact. energy: 1.900 local terms energy: -130.427346 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -611.862328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011311 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.123 local terms energy: -163.404811 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -51.558 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -604.966684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085321 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.001 local terms energy: -163.456919 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -594.482761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187127 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.002 local terms energy: -164.240316 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.122 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.677409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271078 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.001 local terms energy: -155.121122 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.078 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -547.982514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.746959 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -152.510 Base-Backbone interact. energy: -1.932 local terms energy: -144.032367 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -539.084863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318957 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -145.536 Base-Backbone interact. energy: 1.822 local terms energy: -142.828470 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -39.270 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -519.182165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.182165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.074729 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -140.416 Base-Backbone interact. energy: -1.166 local terms energy: -130.535736 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -488.476769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.476769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.117637 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -137.946 Base-Backbone interact. energy: 0.067 local terms energy: -111.701519 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -455.129328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.129328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.737846 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -126.869 Base-Backbone interact. energy: 2.348 local terms energy: -100.421354 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -30.538 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -456.860128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.227865 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.230 local terms energy: -126.439421 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 10.368 (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: 178 Temperature: 0.900000 Total energy: -617.953385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.953385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210520 (E_RNA) where: Base-Base interactions energy: -454.737 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.042 local terms energy: -163.726438 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.064851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277248 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.004 local terms energy: -160.053111 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -599.662048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.523519 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.001 local terms energy: -163.008726 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -594.120950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.120950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378339 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.529 local terms energy: -151.971074 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -537.712019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276158 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -149.747 Base-Backbone interact. energy: 2.726 local terms energy: -138.957348 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 1.564 (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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -546.489903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852675 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -145.324 Base-Backbone interact. energy: 0.123 local terms energy: -145.657490 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -516.137223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284539 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -141.409 Base-Backbone interact. energy: 0.457 local terms energy: -139.768588 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -494.067228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.562332 (E_RNA) where: Base-Base interactions energy: -363.983 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.316 local terms energy: -132.263810 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.434 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -507.439570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.439570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345217 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.029 local terms energy: -134.804222 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -434.955893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.955893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.608641 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.579 local terms energy: -118.891696 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -617.527489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.527489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653769 (E_RNA) where: Base-Base interactions energy: -450.845 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.122 local terms energy: -166.686914 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.821 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.583456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.583456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962166 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.000 local terms energy: -164.801060 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -599.705591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835708 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.631 local terms energy: -160.148606 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.452 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: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -578.668211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864085 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.002 local terms energy: -148.915200 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -549.286614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928036 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.166 local terms energy: -152.054519 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -39.100 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -537.160392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.160392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.230022 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -143.330 Base-Backbone interact. energy: -1.681 local terms energy: -147.888189 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -39.153 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -533.690928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.880926 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.072 local terms energy: -132.095505 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -42.120 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -541.012653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.012653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632766 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -144.666 Base-Backbone interact. energy: 0.092 local terms energy: -142.054070 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -508.577334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.577334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324901 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -130.721 Base-Backbone interact. energy: -1.221 local terms energy: -127.143602 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -470.777583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.777583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911262 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -126.665 Base-Backbone interact. energy: 6.054 local terms energy: -123.053116 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -613.416935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.416935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644239 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.124 local terms energy: -163.678384 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -598.236632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497917 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -174.085 Base-Backbone interact. energy: 0.327 local terms energy: -157.710884 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.295160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394009 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.041 local terms energy: -161.047512 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -596.710000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759086 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.122 local terms energy: -159.319663 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -540.004938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644117 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -141.707 Base-Backbone interact. energy: -1.111 local terms energy: -142.969016 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -37.761 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -542.511475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.511475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955826 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -151.803 Base-Backbone interact. energy: 1.500 local terms energy: -136.728465 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -39.869 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -542.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013355 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -151.260 Base-Backbone interact. energy: 0.162 local terms energy: -134.140075 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -42.657 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: 180 Temperature: 1.250000 Total energy: -520.823805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.491168 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -149.532 Base-Backbone interact. energy: -1.357 local terms energy: -129.256834 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -42.525 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -462.948560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.948560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.868275 (E_RNA) where: Base-Base interactions energy: -354.727 where: short stacking energy: -119.670 Base-Backbone interact. energy: 0.238 local terms energy: -116.378782 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -496.322721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.322721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.293006 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -142.844 Base-Backbone interact. energy: 0.463 local terms energy: -128.572910 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -615.219515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.451190 (E_RNA) where: Base-Base interactions energy: -449.720 where: short stacking energy: -176.553 Base-Backbone interact. energy: -0.415 local terms energy: -165.316407 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.146 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -610.197183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345694 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.158 local terms energy: -163.202659 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -591.959053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496284 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.122 local terms energy: -156.351840 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.800515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993418 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.016 local terms energy: -158.377183 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.755 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -539.813392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383281 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.552 local terms energy: -133.864088 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.765 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -550.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808330 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.022 local terms energy: -142.385793 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -529.872185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054483 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -142.670 Base-Backbone interact. energy: 2.472 local terms energy: -143.247370 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -38.311 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: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -522.880069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.652529 (E_RNA) where: Base-Base interactions energy: -400.307 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.097 local terms energy: -124.041742 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -480.280439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.737119 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -125.375 Base-Backbone interact. energy: 1.589 local terms energy: -121.820088 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -491.416196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.416196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.310997 (E_RNA) where: Base-Base interactions energy: -371.809 where: short stacking energy: -134.744 Base-Backbone interact. energy: 0.652 local terms energy: -121.153739 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -36.482 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -615.911443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.911443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.308260 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.000 local terms energy: -171.042369 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -616.478809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.945409 (E_RNA) where: Base-Base interactions energy: -455.333 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.048 local terms energy: -161.564510 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -604.828600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.828600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288081 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.085 local terms energy: -159.250989 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.561 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -592.891779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447585 (E_RNA) where: Base-Base interactions energy: -435.162 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.051 local terms energy: -158.235015 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.044 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -554.743779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.562362 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.021 local terms energy: -137.348549 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -41.565 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -540.843975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.843975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.584764 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -147.894 Base-Backbone interact. energy: -1.856 local terms energy: -142.397120 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -525.025177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.299247 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -146.397 Base-Backbone interact. energy: -1.151 local terms energy: -138.465671 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -40.086 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -512.368878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429090 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -141.030 Base-Backbone interact. energy: 0.213 local terms energy: -136.169599 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -518.804553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.804553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.562262 (E_RNA) where: Base-Base interactions energy: -376.821 where: short stacking energy: -144.048 Base-Backbone interact. energy: 4.958 local terms energy: -147.699465 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -469.207991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.207991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307415 (E_RNA) where: Base-Base interactions energy: -351.527 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.592 local terms energy: -121.188519 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.123025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.123025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543576 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.001 local terms energy: -163.852722 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -608.005306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.005306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309648 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.000 local terms energy: -164.946913 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.095 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -601.324360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817133 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.487 local terms energy: -156.830193 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -587.724797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479341 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.003 local terms energy: -159.680789 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -568.608021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.608021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991771 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.145 local terms energy: -150.017697 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -536.111764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.111764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.908959 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -144.071 Base-Backbone interact. energy: -1.801 local terms energy: -137.349142 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -39.197 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -532.581381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.741683 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.326 local terms energy: -137.067082 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -511.109141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.274051 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -135.694 Base-Backbone interact. energy: 8.081 local terms energy: -140.362422 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -513.498168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.083035 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.967 local terms energy: -137.570795 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -456.062075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.745629 (E_RNA) where: Base-Base interactions energy: -332.877 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.267 local terms energy: -126.601326 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.909933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156180 (E_RNA) where: Base-Base interactions energy: -450.130 where: short stacking energy: -176.692 Base-Backbone interact. energy: -0.002 local terms energy: -159.024807 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.790465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.790465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273814 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.156 local terms energy: -158.666471 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -591.980415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.980415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630967 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.122 local terms energy: -167.181579 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.667 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.931131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319721 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.003 local terms energy: -156.542465 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -48.549 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -538.013715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.849887 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -151.104 Base-Backbone interact. energy: 0.839 local terms energy: -141.753537 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -39.873 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -560.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.276495 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.044 local terms energy: -134.763924 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -43.323 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -524.882641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.234355 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -142.251 Base-Backbone interact. energy: -1.362 local terms energy: -133.120527 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -491.598875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.132248 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -137.346 Base-Backbone interact. energy: 0.821 local terms energy: -126.064400 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -460.692407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.692407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.776526 (E_RNA) where: Base-Base interactions energy: -350.609 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.659 local terms energy: -113.508848 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -492.385468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.385468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.702976 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -135.597 Base-Backbone interact. energy: 0.126 local terms energy: -120.961642 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.759537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093670 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.004 local terms energy: -166.419173 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -611.012735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.012735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.128448 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.007 local terms energy: -167.504468 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -593.979028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165616 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.001 local terms energy: -152.251288 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -547.105194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.299359 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -146.324 Base-Backbone interact. energy: 0.045 local terms energy: -138.928958 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -588.600375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144416 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -156.305383 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.236 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -533.755943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.741553 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -143.942 Base-Backbone interact. energy: 0.039 local terms energy: -140.732220 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.325 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -554.277110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126553 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.011 local terms energy: -143.479952 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -43.303 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -497.118601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.118601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.887913 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.084 local terms energy: -114.993218 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -444.570419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.440196 (E_RNA) where: Base-Base interactions energy: -332.871 where: short stacking energy: -120.417 Base-Backbone interact. energy: 2.626 local terms energy: -117.194992 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -28.858 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -490.234394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.234394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.292765 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -145.493 Base-Backbone interact. energy: 2.204 local terms energy: -115.222897 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -620.437205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.619844 (E_RNA) where: Base-Base interactions energy: -448.746 where: short stacking energy: -175.200 Base-Backbone interact. energy: -0.001 local terms energy: -171.872952 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -605.898617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.296877 (E_RNA) where: Base-Base interactions energy: -449.497 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.002 local terms energy: -157.898937 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -602.451763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.451763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949137 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.000 local terms energy: -161.131184 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -551.384086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851462 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.336 local terms energy: -142.071627 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -41.246 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -590.755597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300917 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.002 local terms energy: -156.917843 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -528.743984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057103 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -150.898 Base-Backbone interact. energy: 1.990 local terms energy: -131.279417 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -38.549 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -511.648110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.648110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.665473 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.064 local terms energy: -137.726442 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -545.361756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817095 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.014 local terms energy: -132.848114 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -42.396 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -506.065213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.065213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.775269 (E_RNA) where: Base-Base interactions energy: -378.005 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.339 local terms energy: -130.648393 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -436.566743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.566743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.077646 (E_RNA) where: Base-Base interactions energy: -346.685 where: short stacking energy: -126.986 Base-Backbone interact. energy: 3.999 local terms energy: -97.391931 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -30.765 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -611.547586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.547586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.855839 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.157 local terms energy: -166.966434 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.936 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.736971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233007 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.005 local terms energy: -164.014466 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.374983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638775 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.242 local terms energy: -162.451741 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.819 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.364349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167322 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.004 local terms energy: -163.243990 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -51.697 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: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -534.101545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.083826 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -147.197 Base-Backbone interact. energy: 0.413 local terms energy: -142.659263 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.688 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -528.739646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.739646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.207289 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -147.215 Base-Backbone interact. energy: 0.393 local terms energy: -133.626224 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -39.682 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -525.198637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.198637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417708 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.583 local terms energy: -127.843840 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 4.219 (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: 187 Temperature: 1.250000 Total energy: -569.413674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774989 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.012 local terms energy: -139.779058 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -47.317 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: 187 Temperature: 1.300000 Total energy: -500.904676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.904676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.702676 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -149.747 Base-Backbone interact. energy: 4.425 local terms energy: -122.927513 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -438.969142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.969142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.510439 (E_RNA) where: Base-Base interactions energy: -335.884 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.485 local terms energy: -109.141041 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -25.546 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.729918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.729918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013139 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.002 local terms energy: -165.194190 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -610.757375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.757375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.210055 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.044 local terms energy: -168.067126 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -603.327407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.327407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518962 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.001 local terms energy: -156.962826 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.254698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498615 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.959380 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -535.107666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935400 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -149.610 Base-Backbone interact. energy: -1.037 local terms energy: -143.890612 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -42.699 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -540.418349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358620 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.768 local terms energy: -147.567384 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -566.129540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600606 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.004 local terms energy: -148.662972 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.241 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -519.769012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.769012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.331280 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -148.815 Base-Backbone interact. energy: 0.428 local terms energy: -138.197611 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -502.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309879 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -137.935 Base-Backbone interact. energy: 0.458 local terms energy: -126.525080 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -473.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.635806 (E_RNA) where: Base-Base interactions energy: -363.844 where: short stacking energy: -131.506 Base-Backbone interact. energy: 0.219 local terms energy: -113.011480 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -612.174692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.174692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387107 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.589 local terms energy: -168.854946 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.300636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497099 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.044 local terms energy: -158.298389 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -593.681139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.681139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301414 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.009 local terms energy: -160.259039 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -587.384819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727392 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.045 local terms energy: -155.725347 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -538.427136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.235900 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -148.823 Base-Backbone interact. energy: -1.449 local terms energy: -144.170480 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -566.086869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804247 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.187 local terms energy: -146.554428 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -525.982924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.982924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495399 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -147.372 Base-Backbone interact. energy: 1.430 local terms energy: -140.040736 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -518.051882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563114 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -141.908 Base-Backbone interact. energy: 2.028 local terms energy: -138.149868 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -509.503153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.503153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046447 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.765 local terms energy: -129.054454 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -493.724028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.724028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315258 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -130.468 Base-Backbone interact. energy: -1.105 local terms energy: -125.524258 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -610.733514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.733514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155946 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.008 local terms energy: -165.915774 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -608.170132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.170132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.372708 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.001 local terms energy: -167.375323 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.466885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.466885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594449 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.002 local terms energy: -154.027463 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -593.809589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.809589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026308 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.002 local terms energy: -159.503141 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -574.821744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362759 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.002 local terms energy: -151.128056 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -516.533437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.533437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563653 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -138.347 Base-Backbone interact. energy: -0.437 local terms energy: -132.069024 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -516.083780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.539920 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -149.608 Base-Backbone interact. energy: 5.874 local terms energy: -125.657626 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -518.974287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.305888 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.371 local terms energy: -132.615737 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -509.305517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.305517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.857156 (E_RNA) where: Base-Base interactions energy: -380.858 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.903 local terms energy: -133.096729 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -502.866485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.482201 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -136.822 Base-Backbone interact. energy: -1.375 local terms energy: -132.466641 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -610.372130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.372130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637051 (E_RNA) where: Base-Base interactions energy: -456.320 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.289 local terms energy: -157.264816 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -606.240676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.746219 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.022 local terms energy: -172.151406 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.246 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -599.399157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632362 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.003 local terms energy: -163.407276 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.663417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148129 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.290 local terms energy: -151.208314 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.425758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.425758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799203 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.004 local terms energy: -147.438603 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -509.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.439965 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.418 local terms energy: -138.071631 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -37.335 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.368966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.368966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.297769 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -148.286 Base-Backbone interact. energy: 0.753 local terms energy: -131.713522 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -39.462 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -520.880211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.880211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.916042 (E_RNA) where: Base-Base interactions energy: -387.293 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.823 local terms energy: -133.800037 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -500.049701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772593 (E_RNA) where: Base-Base interactions energy: -373.662 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.562 local terms energy: -127.548475 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -34.571 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -507.278324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.278324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.866865 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -149.640 Base-Backbone interact. energy: 3.015 local terms energy: -122.047208 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -622.276326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.276326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.387063 (E_RNA) where: Base-Base interactions energy: -450.877 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.000 local terms energy: -171.510149 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -614.032678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.032678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.216888 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.000 local terms energy: -170.506256 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.139852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282836 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -153.494100 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -594.090425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377487 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.001 local terms energy: -151.521139 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -586.700229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232219 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.484 local terms energy: -161.272549 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -533.448257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.448257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291781 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.422 local terms energy: -135.130523 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -534.342902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.342902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024606 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -145.684 Base-Backbone interact. energy: 0.755 local terms energy: -137.175538 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -526.596588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.199439 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -142.086 Base-Backbone interact. energy: -0.498 local terms energy: -143.358218 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -521.156655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328299 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.220 local terms energy: -130.498762 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -504.471607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.471607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.898462 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -148.442 Base-Backbone interact. energy: 3.996 local terms energy: -129.641605 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.427 (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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -609.975054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.975054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397679 (E_RNA) where: Base-Base interactions energy: -449.759 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.637889 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -610.638874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133268 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -176.976 Base-Backbone interact. energy: -0.041 local terms energy: -161.077068 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -606.329087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964311 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.000 local terms energy: -163.659014 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -52.661 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -589.761686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217312 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.052 local terms energy: -157.687226 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.446 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: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -587.242728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215953 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.294 local terms energy: -153.040586 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -48.974 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -533.758104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408992 (E_RNA) where: Base-Base interactions energy: -387.194 where: short stacking energy: -146.182 Base-Backbone interact. energy: 4.350 local terms energy: -151.564715 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -40.188 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -524.750748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004264 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -139.630 Base-Backbone interact. energy: 0.887 local terms energy: -138.502301 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.298 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -538.876069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.876069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279082 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -140.609 Base-Backbone interact. energy: -1.304 local terms energy: -142.546060 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -511.766204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.766204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.526814 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -144.777 Base-Backbone interact. energy: 0.168 local terms energy: -124.243816 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -498.306842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.724235 (E_RNA) where: Base-Base interactions energy: -383.307 where: short stacking energy: -141.085 Base-Backbone interact. energy: 1.061 local terms energy: -116.478762 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -36.209 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -615.676545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.676545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.905527 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.000 local terms energy: -168.689814 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.376 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -600.138794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195231 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.280 local terms energy: -158.425149 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.424 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.129972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422458 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.175 local terms energy: -164.621794 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.549 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -592.540259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.540259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.868083 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.003 local terms energy: -156.545766 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.408 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -574.173115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466469 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.001 local terms energy: -149.868041 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -46.014 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -509.861081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.861081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574716 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.092 local terms energy: -126.905520 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -535.032854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.032854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256933 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -147.242 Base-Backbone interact. energy: 4.010 local terms energy: -136.544954 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -523.292268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.594300 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -152.441 Base-Backbone interact. energy: 1.801 local terms energy: -134.477951 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -498.184205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.184205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.536129 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.317 local terms energy: -109.689003 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -495.175892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.901991 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -135.094 Base-Backbone interact. energy: 1.658 local terms energy: -122.759830 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -33.553 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -617.330327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.330327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.660591 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.000 local terms energy: -169.456042 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -610.042909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.042909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.507400 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.042 local terms energy: -159.808345 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -597.723691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818084 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.394 local terms energy: -150.170107 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -598.057738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716949 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.286 local terms energy: -156.415860 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.828987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509723 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.002 local terms energy: -154.684326 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.118 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: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -541.688897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.688897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149729 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -148.728 Base-Backbone interact. energy: 2.162 local terms energy: -151.902661 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -497.963814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963796 (E_RNA) where: Base-Base interactions energy: -374.515 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.216 local terms energy: -125.785291 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -520.718584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.729016 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.039 local terms energy: -119.785490 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -503.519810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.519810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.386306 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -142.829 Base-Backbone interact. energy: 0.018 local terms energy: -131.133589 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 4.866 (S_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: 195 Temperature: 1.350000 Total energy: -495.552200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.552200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.713165 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -147.607 Base-Backbone interact. energy: 3.615 local terms energy: -124.124327 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -39.141 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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.834266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.834266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998209 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.002 local terms energy: -162.935226 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -607.354121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637137 (E_RNA) where: Base-Base interactions energy: -447.769 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.006 local terms energy: -159.861944 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.696 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -603.963915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.963915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114585 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.000 local terms energy: -156.709136 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -598.196894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515017 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.001 local terms energy: -154.389658 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.449 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -539.291762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227876 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -150.169 Base-Backbone interact. energy: 0.456 local terms energy: -138.050469 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -42.180 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -582.271558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425075 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -152.738637 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -511.532953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.532953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410949 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.220 local terms energy: -128.226683 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -35.224 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -491.533627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.533627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678037 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -136.084 Base-Backbone interact. energy: 0.382 local terms energy: -119.364866 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -519.183339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.183339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.942041 (E_RNA) where: Base-Base interactions energy: -377.991 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.156 local terms energy: -141.794984 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -497.879204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.879204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.434063 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -136.776 Base-Backbone interact. energy: 0.951 local terms energy: -133.528887 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -40.941 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.082575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.082575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216223 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.000 local terms energy: -167.967469 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -612.780514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.780514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.053330 (E_RNA) where: Base-Base interactions energy: -445.169 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.001 local terms energy: -167.966720 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -603.112144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.360317 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.018748 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.848 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -587.958865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807703 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.010 local terms energy: -162.001501 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -535.113271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.113271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.371695 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -145.363 Base-Backbone interact. energy: 0.165 local terms energy: -136.828086 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -559.981909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335576 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -159.629 Base-Backbone interact. energy: 0.004 local terms energy: -148.969214 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -532.169230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.169230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019677 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.602 local terms energy: -137.232991 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 1.850 (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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -537.760643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.760643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558896 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -147.090 Base-Backbone interact. energy: 4.101 local terms energy: -145.418222 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -39.828 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -495.353798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.754702 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -134.256 Base-Backbone interact. energy: 6.142 local terms energy: -115.777786 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 1.401 (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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -483.954285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.954285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757220 (E_RNA) where: Base-Base interactions energy: -365.719 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.316 local terms energy: -120.721661 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -37.061 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -611.287052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.956088 (E_RNA) where: Base-Base interactions energy: -448.914 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.101 local terms energy: -163.005090 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -606.240508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653632 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.129 local terms energy: -165.111008 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.514 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -599.987852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475883 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.014 local terms energy: -161.025686 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -584.577709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901399 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.122 local terms energy: -155.431270 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -581.942398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498714 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.006 local terms energy: -153.247352 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.838 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -521.884241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213005 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -151.662 Base-Backbone interact. energy: 5.390 local terms energy: -124.052412 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -533.322702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.322702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034362 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -154.213 Base-Backbone interact. energy: 2.456 local terms energy: -136.749062 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -43.662 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -511.984447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.984447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.559064 (E_RNA) where: Base-Base interactions energy: -379.523 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.483 local terms energy: -132.944576 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -497.031079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.888874 (E_RNA) where: Base-Base interactions energy: -372.530 where: short stacking energy: -137.445 Base-Backbone interact. energy: 0.885 local terms energy: -128.244007 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.381 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -508.141445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.141445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685378 (E_RNA) where: Base-Base interactions energy: -379.294 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.164 local terms energy: -129.226536 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -41.084 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -607.715445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.715445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934106 (E_RNA) where: Base-Base interactions energy: -445.241 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.010 local terms energy: -162.752253 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.159866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.159866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456719 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.008 local terms energy: -157.754677 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.616 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -603.890078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.302773 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.041 local terms energy: -166.497684 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -48.863 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -587.276561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408805 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.200 local terms energy: -156.423198 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -589.762538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852372 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -174.712 Base-Backbone interact. energy: -0.042 local terms energy: -148.193645 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -48.114 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -535.907041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.907041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300418 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -147.751 Base-Backbone interact. energy: 0.746 local terms energy: -123.712571 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -510.087134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.087134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623390 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.462 local terms energy: -127.995085 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -34.168 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -515.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.724591 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.895 local terms energy: -134.155728 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -39.900 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -507.930057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856102 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -146.148 Base-Backbone interact. energy: 6.778 local terms energy: -137.696913 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -498.254880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.649673 (E_RNA) where: Base-Base interactions energy: -367.737 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.163 local terms energy: -131.755644 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.559038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.992096 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.001 local terms energy: -163.979345 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -595.941425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136226 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.002 local terms energy: -157.731726 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -606.338287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.338287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496836 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.000 local terms energy: -160.804400 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -596.488110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.161475 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.000 local terms energy: -160.772535 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.272 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -585.305051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.305051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800343 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.000 local terms energy: -155.190384 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -549.640726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474743 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.225 local terms energy: -149.920429 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -507.817779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122958 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -135.599 Base-Backbone interact. energy: -1.763 local terms energy: -131.861320 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 6.305 (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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -527.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.066084 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.220 local terms energy: -132.941082 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -41.054 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -506.743709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.743709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.912180 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -137.372 Base-Backbone interact. energy: 0.489 local terms energy: -140.046516 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -38.073 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: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -471.472361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.472361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876346 (E_RNA) where: Base-Base interactions energy: -346.468 where: short stacking energy: -126.641 Base-Backbone interact. energy: 1.394 local terms energy: -127.802614 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -38.131 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -620.306068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.306068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.517459 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.000 local terms energy: -174.843022 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.359 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: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.972737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126888 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.001 local terms energy: -159.263620 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.746 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.170795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703824 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -159.503874 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -591.426376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365924 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.290 local terms energy: -156.790952 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.552743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734010 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.026 local terms energy: -146.995313 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -540.427858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117725 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -152.388 Base-Backbone interact. energy: -1.367 local terms energy: -138.499409 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -41.435 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -531.539025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.792233 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.089 local terms energy: -134.003313 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -512.605710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.605710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803345 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.310 local terms energy: -132.862312 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -507.324428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.324428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203668 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.917 local terms energy: -127.628437 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -37.563 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -490.957064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.957064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.913467 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -135.880 Base-Backbone interact. energy: 2.036 local terms energy: -122.156600 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -37.133 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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -610.224252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.224252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.337379 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.394 local terms energy: -169.671783 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -604.852326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960190 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.005 local terms energy: -162.504134 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.170651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946281 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.041 local terms energy: -160.236754 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.911 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -586.923380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266593 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.001 local terms energy: -148.421603 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -47.525 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -551.401101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763982 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -153.356 Base-Backbone interact. energy: 1.816 local terms energy: -138.886714 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -40.310 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -581.801778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037803 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.217 local terms energy: -153.537846 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -523.603200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.187642 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.533 local terms energy: -143.457083 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -533.915751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.915751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.031760 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.243 local terms energy: -129.509265 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -40.836 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -494.263072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.263072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841963 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -140.914 Base-Backbone interact. energy: -1.024 local terms energy: -113.316248 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -520.969083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.699745 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -153.936 Base-Backbone interact. energy: 0.051 local terms energy: -112.283749 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -41.501 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.522581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.644192 (E_RNA) where: Base-Base interactions energy: -450.525 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.000 local terms energy: -162.119202 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -46.831 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -599.293752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442756 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.166 local terms energy: -157.559473 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -600.133129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331944 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.240 local terms energy: -160.287514 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.584874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667799 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.413 local terms energy: -144.913861 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -549.901238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324625 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -151.211 Base-Backbone interact. energy: 0.106 local terms energy: -137.162502 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -587.335551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569391 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -152.818314 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.894 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -526.763764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.743757 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.261 local terms energy: -138.912976 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.173 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -495.448321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.448321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115741 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -128.338 Base-Backbone interact. energy: 0.622 local terms energy: -133.258535 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -501.239164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.239164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360937 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -131.787 Base-Backbone interact. energy: 3.922 local terms energy: -139.515219 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -502.411908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.411908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.834910 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -141.848 Base-Backbone interact. energy: 2.106 local terms energy: -122.257938 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -40.078 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: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -609.518577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701829 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.043 local terms energy: -163.690970 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.121 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -594.888296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.888296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.158651 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.002 local terms energy: -160.665441 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -612.171330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.171330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.486525 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.252 local terms energy: -170.052840 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -600.965534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292767 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.001 local terms energy: -164.288260 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -579.643981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820330 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.197 local terms energy: -146.593378 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -48.677 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -539.063372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.063372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857193 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -149.271 Base-Backbone interact. energy: -1.288 local terms energy: -148.919473 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -522.178347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.178347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213160 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.354 local terms energy: -138.208094 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.035 (S_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: 204 Temperature: 1.250000 Total energy: -507.060001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.420530 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.736 local terms energy: -131.423877 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -504.096311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.096311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.189374 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -140.183 Base-Backbone interact. energy: 2.894 local terms energy: -130.765667 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.163 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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -497.603361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.603361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937311 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.292 local terms energy: -131.644377 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.691205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936111 (E_RNA) where: Base-Base interactions energy: -450.152 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.005 local terms energy: -154.778646 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.386378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576683 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.000 local terms energy: -167.411519 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -592.490597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.490597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935294 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.001 local terms energy: -163.801422 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -591.430306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990403 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.001 local terms energy: -158.840897 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -578.025656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477138 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.238 local terms energy: -146.496425 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.724 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -524.044042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.044042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.130411 (E_RNA) where: Base-Base interactions energy: -383.388 where: short stacking energy: -140.575 Base-Backbone interact. energy: 0.158 local terms energy: -141.900314 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -37.408 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -528.583106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.583106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479066 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.351 local terms energy: -139.705628 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -528.515143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.515143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.333740 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -142.960 Base-Backbone interact. energy: 0.292 local terms energy: -146.035078 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -41.289 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -488.279837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.279837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.953082 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -140.786 Base-Backbone interact. energy: 3.234 local terms energy: -118.347021 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -35.861 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -485.778514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.778514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780353 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -136.943 Base-Backbone interact. energy: 0.308 local terms energy: -117.300486 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -39.511 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -624.661617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.661617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.903178 (E_RNA) where: Base-Base interactions energy: -453.803 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.000 local terms energy: -171.099632 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.279701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329066 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.001 local terms energy: -158.105331 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.277 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -608.628060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.784603 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.156 local terms energy: -169.823018 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -50.162 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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -585.340146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706655 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.001 local terms energy: -156.226964 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.367 (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: 206 Temperature: 1.100000 Total energy: -530.377284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728464 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -142.572 Base-Backbone interact. energy: 0.189 local terms energy: -137.146649 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -604.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066582 (E_RNA) where: Base-Base interactions energy: -444.238 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.364 local terms energy: -160.464786 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -516.361350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.361350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610043 (E_RNA) where: Base-Base interactions energy: -385.174 where: short stacking energy: -146.624 Base-Backbone interact. energy: -1.758 local terms energy: -131.678647 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -37.982 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -526.935243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.935243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972399 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -140.249 Base-Backbone interact. energy: 0.553 local terms energy: -134.237755 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.176 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -500.913639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811541 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -144.804 Base-Backbone interact. energy: 0.969 local terms energy: -132.930319 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -507.091517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.091517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315343 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -142.361 Base-Backbone interact. energy: 5.882 local terms energy: -131.442208 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 1.224 (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: 207 Temperature: 0.900000 Total energy: -620.860834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.860834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.898389 (E_RNA) where: Base-Base interactions energy: -457.754 where: short stacking energy: -179.071 Base-Backbone interact. energy: -0.001 local terms energy: -163.143290 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.637 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -603.897588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329458 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.240 local terms energy: -164.030164 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.150695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.150695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563613 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.002 local terms energy: -150.308935 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.916 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: 207 Temperature: 1.050000 Total energy: -532.978654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525395 (E_RNA) where: Base-Base interactions energy: -395.897 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.066 local terms energy: -138.562690 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -583.284028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600626 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.001 local terms energy: -153.948924 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.360 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -576.119307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479891 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.002 local terms energy: -152.915476 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -512.591405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.591405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671306 (E_RNA) where: Base-Base interactions energy: -382.264 where: short stacking energy: -141.262 Base-Backbone interact. energy: -1.228 local terms energy: -132.179436 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -509.641657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.641657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.569259 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.425 local terms energy: -121.345038 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -489.382327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.382327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712044 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -136.449 Base-Backbone interact. energy: 0.085 local terms energy: -125.666205 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -506.605941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.605941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.472495 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -144.180 Base-Backbone interact. energy: 2.067 local terms energy: -132.179476 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -613.336267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.336267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.845414 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.001 local terms energy: -171.404361 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -600.717617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.717617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.098792 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -161.799489 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -51.762 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -593.485363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831495 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.156 local terms energy: -154.521789 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -536.904879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.377097 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -144.586 Base-Backbone interact. energy: 1.038 local terms energy: -141.050162 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -38.948 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -590.264371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535508 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.003 local terms energy: -159.197063 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.245 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -577.164407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.744729 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.004 local terms energy: -142.877372 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -515.076240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.076240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.443274 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.137 local terms energy: -143.834529 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -506.547915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.067995 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -133.481 Base-Backbone interact. energy: 1.022 local terms energy: -130.766113 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -507.357158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.357158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.130224 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -147.713 Base-Backbone interact. energy: 3.517 local terms energy: -116.836049 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -36.718 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: 208 Temperature: 1.350000 Total energy: -474.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.705824 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.135 local terms energy: -133.904474 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -617.506250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.506250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.865056 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.001 local terms energy: -169.269814 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -50.656 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.791405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492413 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.044 local terms energy: -169.228133 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.639 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -597.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754849 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.133 local terms energy: -162.173814 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -594.007054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209536 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.001 local terms energy: -155.112755 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -47.400 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -550.094598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.094598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430344 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -152.982 Base-Backbone interact. energy: 1.665 local terms energy: -143.740637 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -571.611646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764720 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.003 local terms energy: -155.275563 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -50.428 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -510.209777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.466961 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -142.041 Base-Backbone interact. energy: -1.490 local terms energy: -126.085885 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 3.257 (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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -514.619274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.619274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716940 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.890 local terms energy: -144.177715 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -503.224164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.437344 (E_RNA) where: Base-Base interactions energy: -378.267 where: short stacking energy: -131.965 Base-Backbone interact. energy: -0.293 local terms energy: -126.876644 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -460.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.542145 (E_RNA) where: Base-Base interactions energy: -357.571 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.172 local terms energy: -105.975044 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -616.033966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.033966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.081265 (E_RNA) where: Base-Base interactions energy: -449.708 where: short stacking energy: -177.190 Base-Backbone interact. energy: -0.002 local terms energy: -166.371336 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -602.053505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286358 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.577 local terms energy: -156.986672 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -605.855775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094494 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.587 local terms energy: -170.588837 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.604 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -585.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880107 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.001 local terms energy: -148.325994 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.057 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345369 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.198 local terms energy: -162.490928 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -529.534565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.071694 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -150.133 Base-Backbone interact. energy: 0.932 local terms energy: -129.967294 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -39.548 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -512.074692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.639355 (E_RNA) where: Base-Base interactions energy: -381.993 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.142 local terms energy: -131.504804 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -524.528001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.522373 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.687 local terms energy: -131.593413 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -461.460786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.460786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.228241 (E_RNA) where: Base-Base interactions energy: -345.050 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.222 local terms energy: -118.048463 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -501.971966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.971966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.274798 (E_RNA) where: Base-Base interactions energy: -374.349 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.335 local terms energy: -127.590185 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -40.227 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -614.123315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495849 (E_RNA) where: Base-Base interactions energy: -448.492 where: short stacking energy: -178.700 Base-Backbone interact. energy: -0.000 local terms energy: -166.288530 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -613.170561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.170561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.495593 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.000 local terms energy: -168.982784 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -599.388880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.388880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523550 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.244459 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -576.463924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895395 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.009 local terms energy: -139.202912 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -585.432976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058807 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.041 local terms energy: -154.878606 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -529.094451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620451 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -151.993 Base-Backbone interact. energy: -1.315 local terms energy: -132.874743 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -510.920447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.920447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.071207 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.140 local terms energy: -125.428283 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -34.314 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: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -517.663587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.663587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030854 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.823 local terms energy: -133.549619 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -474.489922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.489922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.829521 (E_RNA) where: Base-Base interactions energy: -346.542 where: short stacking energy: -124.529 Base-Backbone interact. energy: 0.383 local terms energy: -130.558558 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -502.930398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.557614 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -147.273 Base-Backbone interact. energy: 0.603 local terms energy: -127.914499 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -613.097556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590462 (E_RNA) where: Base-Base interactions energy: -452.889 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.001 local terms energy: -160.700507 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -47.990 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -603.717190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.717190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954187 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.001 local terms energy: -165.401996 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.093 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -597.391727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580039 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -175.499 Base-Backbone interact. energy: -0.003 local terms energy: -152.306753 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.316322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381301 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.001 local terms energy: -142.340102 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -546.572363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476014 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.873 local terms energy: -147.012551 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -40.393 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -594.200662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720200 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.075 local terms energy: -158.634957 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -535.608612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006382 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.355 local terms energy: -144.179847 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -39.630 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -486.019555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.019555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.637360 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -125.452 Base-Backbone interact. energy: 0.721 local terms energy: -124.116138 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -513.956919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.533356 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -151.356 Base-Backbone interact. energy: 3.959 local terms energy: -115.240448 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.576 (S_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: -491.563798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.890934 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.562 local terms energy: -131.283094 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -36.770 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: 213 Temperature: 0.900000 Total energy: -607.653348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.919836 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.575 local terms energy: -160.020759 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -601.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405794 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.002 local terms energy: -155.166659 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.325 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -613.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.300066 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.001 local terms energy: -168.916626 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -52.795 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: 213 Temperature: 1.050000 Total energy: -561.206441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.206441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.163721 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -160.402 Base-Backbone interact. energy: 0.288 local terms energy: -145.383751 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -572.083503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630441 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.175 local terms energy: -142.077346 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -45.573 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -573.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102352 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.002 local terms energy: -145.828487 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -512.644422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.644422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.724984 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.929 local terms energy: -128.462259 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -41.079 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -515.213551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.213551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.686391 (E_RNA) where: Base-Base interactions energy: -386.180 where: short stacking energy: -146.530 Base-Backbone interact. energy: 4.881 local terms energy: -134.387228 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -492.617922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728145 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -130.019 Base-Backbone interact. energy: 1.174 local terms energy: -130.310431 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -488.539879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.539879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305837 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.224 local terms energy: -127.161614 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -37.485 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -604.942516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337925 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.002 local terms energy: -157.357197 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.719703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938717 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.001 local terms energy: -156.747713 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.563 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -605.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516680 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.009 local terms energy: -162.929608 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.701 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: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -554.520578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.520578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163565 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -155.296 Base-Backbone interact. energy: 1.598 local terms energy: -148.550267 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -587.855748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.063640 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.003 local terms energy: -155.222635 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -562.135186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.357243 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.002 local terms energy: -132.443777 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -45.649 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -521.021769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.455616 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -143.751 Base-Backbone interact. energy: -1.552 local terms energy: -140.906653 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -40.426 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -524.869349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.340297 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -142.238 Base-Backbone interact. energy: -1.936 local terms energy: -136.077997 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -504.658803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.658803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.128995 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -138.641 Base-Backbone interact. energy: -1.009 local terms energy: -127.989164 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -37.203 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -469.620415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.620415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.141612 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -131.048 Base-Backbone interact. energy: 1.831 local terms energy: -118.147351 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -615.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.720681 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.083 local terms energy: -168.978666 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.987 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -610.852496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189234 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.003 local terms energy: -169.346381 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -601.590877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.797153 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.402411 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -596.498529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866360 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.001 local terms energy: -159.913285 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -548.529406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.529406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269031 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.475 local terms energy: -137.656159 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -567.848721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.848721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326455 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.067 local terms energy: -142.489266 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -522.076693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.076693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.702202 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -148.011 Base-Backbone interact. energy: -1.901 local terms energy: -124.142894 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -36.440 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -529.642611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.642611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.472004 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.353 local terms energy: -135.938424 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -41.283 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -493.243572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.243572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.491584 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.559 local terms energy: -133.060472 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -483.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.633555 (E_RNA) where: Base-Base interactions energy: -357.564 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.128 local terms energy: -127.261642 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -611.116810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.116810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697544 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.001 local terms energy: -163.189407 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.203 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.648704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.648704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964080 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.010 local terms energy: -161.940987 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.341 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.849392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.849392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153469 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.158 local terms energy: -155.318555 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -592.182332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447674 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.773898 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.438 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -586.372788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227541 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.016 local terms energy: -149.975591 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -533.085063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.085063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564526 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -157.462 Base-Backbone interact. energy: 1.250 local terms energy: -133.312029 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -40.196 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -532.820669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520101 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.663 local terms energy: -147.744260 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -43.319 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -525.027939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.027939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074955 (E_RNA) where: Base-Base interactions energy: -374.278 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.379 local terms energy: -153.417373 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -521.095367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.095367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709036 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.615 local terms energy: -137.638065 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 2.614 (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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -513.256145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.052822 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.301 local terms energy: -127.450282 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -614.243597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301331 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.002 local terms energy: -166.024823 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -610.415110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894990 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.729 local terms energy: -170.063234 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -592.496041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941637 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.041 local terms energy: -163.252306 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -590.985486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.985486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117514 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.290 local terms energy: -147.206491 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -584.288919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572459 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.099348 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -545.503928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938211 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.661 local terms energy: -147.024989 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -39.331 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -519.805727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.805727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550927 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.576 local terms energy: -133.491309 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -40.102 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -517.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710743 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -142.326 Base-Backbone interact. energy: 1.430 local terms energy: -128.703503 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -503.730753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070262 (E_RNA) where: Base-Base interactions energy: -387.983 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.429 local terms energy: -117.658028 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -498.412892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.412892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.795769 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -137.428 Base-Backbone interact. energy: -0.659 local terms energy: -115.144278 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -610.061761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.061761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254813 (E_RNA) where: Base-Base interactions energy: -452.114 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.001 local terms energy: -158.202551 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -605.792718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090538 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.004 local terms energy: -166.857724 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.178167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.178167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581040 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.010 local terms energy: -158.967442 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -589.720939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.166249 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.001 local terms energy: -154.002284 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.399 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -579.945756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090581 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.001 local terms energy: -153.219143 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -523.352978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.352978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.749431 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.237 local terms energy: -134.863052 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.708 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -499.416221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.440124 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -134.492 Base-Backbone interact. energy: 0.238 local terms energy: -127.577986 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -511.278056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.278056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.066197 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -145.628 Base-Backbone interact. energy: -1.215 local terms energy: -126.960016 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -510.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695917 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -141.304 Base-Backbone interact. energy: 2.969 local terms energy: -127.716505 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -489.957007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.957007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.386434 (E_RNA) where: Base-Base interactions energy: -366.232 where: short stacking energy: -138.270 Base-Backbone interact. energy: 0.901 local terms energy: -131.055455 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -620.333499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.333499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.629294 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.122 local terms energy: -171.076716 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -615.041192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.041192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.103140 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.001 local terms energy: -167.972212 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -598.548930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.548930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.697101 (E_RNA) where: Base-Base interactions energy: -441.045 where: short stacking energy: -173.656 Base-Backbone interact. energy: 0.861 local terms energy: -158.512709 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -596.561803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760097 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.157 local terms energy: -154.522066 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -578.245041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445027 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.001 local terms energy: -145.999451 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.245 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -545.012794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384522 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -146.184 Base-Backbone interact. energy: -1.529 local terms energy: -144.658777 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -526.300485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.300485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456126 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -147.958 Base-Backbone interact. energy: 0.624 local terms energy: -125.048023 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -39.740 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -507.472098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.472098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.434867 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.624 local terms energy: -141.597718 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 1.963 (S_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: 219 Temperature: 1.300000 Total energy: -499.765166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.873343 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -136.351 Base-Backbone interact. energy: 1.692 local terms energy: -128.726039 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -488.018689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.676302 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -136.412 Base-Backbone interact. energy: 0.123 local terms energy: -121.357886 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 2.658 (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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -614.025282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.025282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.167909 (E_RNA) where: Base-Base interactions energy: -444.156 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.001 local terms energy: -170.011705 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -615.258581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.258581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.387827 (E_RNA) where: Base-Base interactions energy: -450.739 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.002 local terms energy: -164.646888 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.373 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -602.060501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158181 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.143 local terms energy: -163.663536 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -594.520003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.520003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696081 (E_RNA) where: Base-Base interactions energy: -437.220 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -157.474513 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.261319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553341 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.003 local terms energy: -142.040850 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -48.361 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -535.406561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743641 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.142 local terms energy: -141.815252 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.849 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -526.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697959 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.249 local terms energy: -142.336662 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -529.622555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.318135 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.098 local terms energy: -137.792258 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -488.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.541486 (E_RNA) where: Base-Base interactions energy: -370.367 where: short stacking energy: -135.943 Base-Backbone interact. energy: 0.236 local terms energy: -120.410195 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -468.996476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.996476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.706563 (E_RNA) where: Base-Base interactions energy: -338.128 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.770 local terms energy: -134.808810 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 4.710 (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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -613.570299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.570299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.852181 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.360 local terms energy: -169.192879 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.325 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: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -605.642238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751396 (E_RNA) where: Base-Base interactions energy: -439.157 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.000 local terms energy: -166.593703 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -51.845 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.418416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.418416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.648082 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.045 local terms energy: -156.963106 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -47.287 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: 221 Temperature: 1.050000 Total energy: -588.169635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.473975 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.045 local terms energy: -154.034377 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -583.142695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.407465 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.005 local terms energy: -143.677296 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -535.692137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.692137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.562596 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -152.690 Base-Backbone interact. energy: 1.733 local terms energy: -132.712399 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -502.111890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.111890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.169801 (E_RNA) where: Base-Base interactions energy: -374.611 where: short stacking energy: -141.751 Base-Backbone interact. energy: 0.265 local terms energy: -130.823959 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -513.460665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.460665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612291 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.282 local terms energy: -131.212064 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -507.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091381 (E_RNA) where: Base-Base interactions energy: -365.636 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.655 local terms energy: -141.800439 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -456.014873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.014873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713601 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.187 local terms energy: -114.240553 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -612.278897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508355 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.002 local terms energy: -165.494457 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328705 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.001 local terms energy: -162.970058 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.091078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361279 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.003 local terms energy: -157.883357 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -588.777988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027769 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.000 local terms energy: -157.152708 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -586.773134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246826 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.000 local terms energy: -145.544444 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -47.936 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -549.789181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009519 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -157.785 Base-Backbone interact. energy: 0.573 local terms energy: -141.658765 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -508.408272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.408272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732875 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.298 local terms energy: -132.780185 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -37.179 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: 222 Temperature: 1.250000 Total energy: -510.034635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.034635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.960098 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -143.793 Base-Backbone interact. energy: 3.913 local terms energy: -131.386398 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -500.015002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966445 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.906 local terms energy: -127.603671 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -500.571415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836301 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -151.705 Base-Backbone interact. energy: 0.247 local terms energy: -127.493174 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -617.227114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.227114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.362122 (E_RNA) where: Base-Base interactions energy: -458.852 where: short stacking energy: -179.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.762029 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -604.519389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.686339 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.003 local terms energy: -164.901768 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.456 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -606.093922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655075 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -162.927862 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -51.379 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -587.613602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740527 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.001 local terms energy: -148.140702 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -45.461 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -577.731396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163083 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.012 local terms energy: -146.328592 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.398 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -527.199788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.199788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248338 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -145.224 Base-Backbone interact. energy: 6.489 local terms energy: -139.243824 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -42.095 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -512.281208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.216976 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.616 local terms energy: -129.261374 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -504.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.218533 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -148.823 Base-Backbone interact. energy: 0.144 local terms energy: -132.504293 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -507.268506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.268506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080693 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -143.927 Base-Backbone interact. energy: -1.134 local terms energy: -144.479025 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -498.087147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.941032 (E_RNA) where: Base-Base interactions energy: -372.729 where: short stacking energy: -141.423 Base-Backbone interact. energy: 1.747 local terms energy: -129.958798 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 2.854 (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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -610.693326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.780819 (E_RNA) where: Base-Base interactions energy: -443.440 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.001 local terms energy: -167.671971 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -612.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.637796 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.005 local terms energy: -162.680772 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.221 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -597.741754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107366 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.041 local terms energy: -159.937802 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -51.585 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -588.245588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446800 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.041 local terms energy: -152.449930 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -591.438602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890679 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.212 local terms energy: -160.429276 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -526.690028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438754 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.769 local terms energy: -126.178022 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -510.189736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.986773 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.653 local terms energy: -119.896377 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -34.276 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -518.706694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092852 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -136.396 Base-Backbone interact. energy: -1.148 local terms energy: -133.969907 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -532.584907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.912352 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -148.049 Base-Backbone interact. energy: 1.108 local terms energy: -137.922147 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -487.665708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.885178 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.468 local terms energy: -123.407786 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -605.137867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213180 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.001 local terms energy: -164.248262 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -601.709461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066333 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -179.737 Base-Backbone interact. energy: -0.240 local terms energy: -152.140819 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -598.294872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.294872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633198 (E_RNA) where: Base-Base interactions energy: -442.997 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.610 local terms energy: -155.025926 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -590.891502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429367 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.000 local terms energy: -168.028998 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -52.945 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -579.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504808 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -149.847606 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -46.898 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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -509.951147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.951147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397141 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -141.725 Base-Backbone interact. energy: 0.856 local terms energy: -130.017825 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -529.026756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.026756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581027 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -143.378 Base-Backbone interact. energy: -1.201 local terms energy: -140.110409 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -525.375052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.375052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.065967 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -144.097 Base-Backbone interact. energy: 0.193 local terms energy: -147.009713 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -40.794 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -495.685830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.685830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.011249 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -139.130 Base-Backbone interact. energy: 0.367 local terms energy: -125.134579 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -37.510 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -490.055426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.055426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.546245 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -135.704 Base-Backbone interact. energy: -1.243 local terms energy: -127.277314 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -37.464 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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -612.308070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503016 (E_RNA) where: Base-Base interactions energy: -446.339 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.122 local terms energy: -166.042379 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.830 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -597.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031077 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.050 local terms energy: -160.908365 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -598.097394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296871 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.001 local terms energy: -164.619903 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -592.281412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.281412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121186 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.005 local terms energy: -162.556609 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.280 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -590.289660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876774 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.002 local terms energy: -161.680269 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -48.617 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -511.267135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754311 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.298 local terms energy: -134.303479 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 3.487 (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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -535.481715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.951004 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.717 local terms energy: -135.352226 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -515.828566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.828566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366317 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.110 local terms energy: -129.022056 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -36.968 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -495.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.342529 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.675 local terms energy: -118.344199 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -499.131371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.131371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.364104 (E_RNA) where: Base-Base interactions energy: -362.644 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.256 local terms energy: -137.463563 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -35.491 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -604.276808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.562117 (E_RNA) where: Base-Base interactions energy: -447.164 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.000 local terms energy: -160.673895 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -603.136880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631473 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.003 local terms energy: -167.277416 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -599.716843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928444 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.586 local terms energy: -158.908775 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -586.411796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837833 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.001 local terms energy: -160.060600 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -587.730646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026680 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.002 local terms energy: -155.451947 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -543.058007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554365 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.020 local terms energy: -140.054889 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -498.954350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.286632 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -142.410 Base-Backbone interact. energy: 0.831 local terms energy: -117.413941 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -520.754925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.754925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679057 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -146.475 Base-Backbone interact. energy: 1.645 local terms energy: -141.176971 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -43.550 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -501.318572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.318572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993468 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.470 local terms energy: -140.199232 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -481.290313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.290313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.439825 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.543 local terms energy: -114.839529 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -609.383304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.619713 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.002 local terms energy: -161.357262 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -51.127 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.286435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032057 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.413 local terms energy: -155.912909 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.494 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -595.545062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035057 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.125 local terms energy: -154.911569 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -594.565826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.715821 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -157.053183 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -556.931513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247016 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.975 local terms energy: -144.202562 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -584.355044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.355044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181755 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.005 local terms energy: -150.887557 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -49.478 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -527.549103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.549103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272155 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -142.588 Base-Backbone interact. energy: 0.650 local terms energy: -133.927292 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.779 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -493.121211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.121211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.793790 (E_RNA) where: Base-Base interactions energy: -368.070 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.357 local terms energy: -126.159784 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -487.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.390101 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -135.830 Base-Backbone interact. energy: 0.192 local terms energy: -122.589224 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 2.634 (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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -478.608284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628432 (E_RNA) where: Base-Base interactions energy: -368.959 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.538 local terms energy: -114.131928 where: bonds (distance) C4'-P energy: -9.083 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.883 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -616.166816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.166816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.463837 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.223 local terms energy: -168.826560 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -596.233567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694829 (E_RNA) where: Base-Base interactions energy: -440.216 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.002 local terms energy: -156.476489 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.080 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.250297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552950 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.239 local terms energy: -157.501003 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.925 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -594.393413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541932 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.000 local terms energy: -154.303756 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -551.795229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438193 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -159.672 Base-Backbone interact. energy: -1.279 local terms energy: -137.915480 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -42.058 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: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -586.167202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671040 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.000 local terms energy: -166.264090 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -520.542419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.542419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387770 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.499 local terms energy: -135.086588 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -501.555076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.555076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.620546 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.296 local terms energy: -126.948925 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -507.180622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.180622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891199 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -137.313 Base-Backbone interact. energy: 2.973 local terms energy: -142.875222 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -40.658 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -500.492778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.535073 (E_RNA) where: Base-Base interactions energy: -371.499 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.665 local terms energy: -129.370540 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -611.495044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.495044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695355 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.123 local terms energy: -166.911921 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.998 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.976954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446521 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.006 local terms energy: -155.119094 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -599.458601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.458601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921613 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.048 local terms energy: -155.945628 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -590.804812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974681 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.001 local terms energy: -152.381284 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -594.546057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100915 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.041 local terms energy: -164.398893 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -539.097881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.072100 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.630 local terms energy: -135.175841 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.633 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -509.049521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.049521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975925 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -136.801 Base-Backbone interact. energy: 0.199 local terms energy: -131.664495 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.343 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.022085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.505641 (E_RNA) where: Base-Base interactions energy: -392.004 where: short stacking energy: -144.687 Base-Backbone interact. energy: 1.713 local terms energy: -126.637268 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -505.317756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.317756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985400 (E_RNA) where: Base-Base interactions energy: -368.450 where: short stacking energy: -138.648 Base-Backbone interact. energy: 2.605 local terms energy: -140.139917 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -38.018 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -490.814321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.814321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.156401 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.398 local terms energy: -134.615959 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -612.920437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.920437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.092976 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -176.300 Base-Backbone interact. energy: -0.003 local terms energy: -164.562757 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.758949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845023 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.002 local terms energy: -163.182208 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -593.174825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321009 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -158.739388 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -593.039911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222862 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -155.570134 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -598.306331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.551896 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.221566 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -516.364039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.364039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.659684 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -144.012 Base-Backbone interact. energy: 0.994 local terms energy: -135.556609 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -538.473457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.473457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.535078 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -146.515 Base-Backbone interact. energy: 2.311 local terms energy: -139.575690 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -506.911641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152056 (E_RNA) where: Base-Base interactions energy: -370.432 where: short stacking energy: -141.012 Base-Backbone interact. energy: 0.313 local terms energy: -139.033133 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -512.883683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.883683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478945 (E_RNA) where: Base-Base interactions energy: -377.753 where: short stacking energy: -129.235 Base-Backbone interact. energy: 1.395 local terms energy: -142.120994 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -487.410497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.410497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453319 (E_RNA) where: Base-Base interactions energy: -358.917 where: short stacking energy: -130.366 Base-Backbone interact. energy: -0.342 local terms energy: -129.194773 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -615.430216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.732811 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.001 local terms energy: -166.419604 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -612.125497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.125497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284368 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.052 local terms energy: -166.651398 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -607.627605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717326 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.239 local terms energy: -162.129151 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.339502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035966 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.245 local terms energy: -155.873055 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -51.487 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -594.595860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.595860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929015 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.127 local terms energy: -157.466658 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -535.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674847 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.093 local terms energy: -141.871757 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -530.603523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405915 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -153.598 Base-Backbone interact. energy: 4.195 local terms energy: -121.334436 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -498.506622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.506622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.630528 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.427 local terms energy: -127.037365 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -491.776870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.445164 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.139 local terms energy: -130.873372 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 3.668 (S_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: 232 Temperature: 1.350000 Total energy: -481.269084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.269084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.358995 (E_RNA) where: Base-Base interactions energy: -352.944 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.280 local terms energy: -129.135120 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -34.943 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -610.166160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.166160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.278793 (E_RNA) where: Base-Base interactions energy: -450.794 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -159.484488 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.064 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -603.858280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588839 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -175.364 Base-Backbone interact. energy: -0.002 local terms energy: -162.430712 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.047642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.465468 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -154.452797 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -51.685 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -589.160230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312980 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.157 local terms energy: -150.643367 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -586.209955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004163 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.001 local terms energy: -156.908653 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -520.773192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016502 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -139.975 Base-Backbone interact. energy: 0.135 local terms energy: -138.305652 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 3.243 (S_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: 233 Temperature: 1.200000 Total energy: -524.377748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.377748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.368109 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.901 local terms energy: -122.951271 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -528.561016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.912083 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.139 local terms energy: -128.073128 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -497.827091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.827091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377318 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.605 local terms energy: -137.458842 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 4.550 (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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -479.457475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.457475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.960052 (E_RNA) where: Base-Base interactions energy: -370.419 where: short stacking energy: -143.462 Base-Backbone interact. energy: 3.105 local terms energy: -115.646465 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -604.433623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581185 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -173.683 Base-Backbone interact. energy: -0.005 local terms energy: -162.015442 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.335440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.335440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751725 (E_RNA) where: Base-Base interactions energy: -446.787 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.000 local terms energy: -150.964389 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.120294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361167 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.575 local terms energy: -154.356179 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.533 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -586.252559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568627 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.033 local terms energy: -161.848242 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -592.250016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.250016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344111 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.001 local terms energy: -157.720296 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -538.771229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.771229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354789 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -156.665 Base-Backbone interact. energy: -1.239 local terms energy: -142.853651 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 5.584 (S_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: 234 Temperature: 1.200000 Total energy: -520.637145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.637145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.291042 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -147.499 Base-Backbone interact. energy: -1.504 local terms energy: -128.170948 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -39.694 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -518.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412790 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -154.141 Base-Backbone interact. energy: -1.046 local terms energy: -115.888020 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -508.740942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727009 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.236 local terms energy: -126.553688 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 1.986 (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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -489.851283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.851283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.552653 (E_RNA) where: Base-Base interactions energy: -374.602 where: short stacking energy: -140.657 Base-Backbone interact. energy: 5.491 local terms energy: -123.441468 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 2.701 (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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.820463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.930772 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.123 local terms energy: -173.134086 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -607.533059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.571450 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.003 local terms energy: -160.271562 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.484 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -588.408194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.581074 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.239 local terms energy: -158.745112 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -592.022953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.022953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228140 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -165.683 Base-Backbone interact. energy: 0.246 local terms energy: -160.683916 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -587.797835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378325 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.000 local terms energy: -152.812030 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -537.367809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.367809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.892236 (E_RNA) where: Base-Base interactions energy: -407.801 where: short stacking energy: -147.303 Base-Backbone interact. energy: 2.033 local terms energy: -132.124210 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -40.756 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -525.382354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783989 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -140.483 Base-Backbone interact. energy: 1.064 local terms energy: -138.438419 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -40.348 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -517.231665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.231665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.077756 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -150.192 Base-Backbone interact. energy: 1.389 local terms energy: -131.483534 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -501.652877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.652877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102571 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -138.062 Base-Backbone interact. energy: 2.585 local terms energy: -126.813735 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -38.094 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -495.814935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.814935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877568 (E_RNA) where: Base-Base interactions energy: -372.425 where: short stacking energy: -136.524 Base-Backbone interact. energy: 1.055 local terms energy: -125.508356 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.933538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.933538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.122033 (E_RNA) where: Base-Base interactions energy: -450.353 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.049 local terms energy: -160.719397 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -601.592284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820325 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.075 local terms energy: -157.612103 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.320 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -603.624103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955894 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.034 local terms energy: -172.042029 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.448478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822567 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.001 local terms energy: -145.596975 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.828 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -580.210080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600287 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.014 local terms energy: -156.995118 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -538.566256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.566256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521911 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.989 local terms energy: -132.253459 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -523.610135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989007 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.216 local terms energy: -132.907138 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -533.748354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.748354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024177 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -147.175 Base-Backbone interact. energy: 1.349 local terms energy: -136.471677 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -490.547254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.547254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.227991 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.649 local terms energy: -125.583643 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -482.401501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.063919 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.747 local terms energy: -113.611741 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.331239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.331239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.722243 (E_RNA) where: Base-Base interactions energy: -446.674 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.001 local terms energy: -168.047699 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.329 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -607.944139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264631 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.008 local terms energy: -160.653715 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.551 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: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -602.331269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819117 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.006 local terms energy: -160.774536 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.843 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -591.204592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274657 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.308 local terms energy: -156.714509 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -578.551148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.551148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.831989 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.283 local terms energy: -144.262260 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -523.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802920 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -147.533 Base-Backbone interact. energy: -1.139 local terms energy: -129.228146 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -536.832279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.832279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.224127 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -147.557 Base-Backbone interact. energy: 0.468 local terms energy: -135.604909 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -506.113878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.441300 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -138.670 Base-Backbone interact. energy: 2.928 local terms energy: -135.323399 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -41.342 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -498.584032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.809189 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.382 local terms energy: -128.225798 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -488.604883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.604883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077921 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.153 local terms energy: -124.346511 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.776429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.776429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.120036 (E_RNA) where: Base-Base interactions energy: -447.267 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.022 local terms energy: -163.830695 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -598.885715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351713 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.042 local terms energy: -170.001855 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -592.574775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032296 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.004 local terms energy: -157.034815 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -590.814116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317733 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.042 local terms energy: -152.561677 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.006 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -536.339876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.339876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.637057 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.037 local terms energy: -144.089276 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -573.574959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851554 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.156 local terms energy: -156.303259 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -525.110064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.110064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542471 (E_RNA) where: Base-Base interactions energy: -395.447 where: short stacking energy: -141.103 Base-Backbone interact. energy: 1.599 local terms energy: -131.694475 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -39.246 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -507.688191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.688191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.513976 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -138.703 Base-Backbone interact. energy: 0.391 local terms energy: -133.109151 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -515.237515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.237515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.705867 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.419 local terms energy: -119.226060 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -509.763545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.693934 (E_RNA) where: Base-Base interactions energy: -383.092 where: short stacking energy: -138.696 Base-Backbone interact. energy: 1.639 local terms energy: -129.240163 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -38.142 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.368476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.485668 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.004 local terms energy: -168.754558 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.575 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -602.196976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481601 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -157.195052 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -610.094613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.094613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267357 (E_RNA) where: Base-Base interactions energy: -456.163 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.000 local terms energy: -154.544845 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -540.352824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.352824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.926585 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.879 local terms energy: -141.601529 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -39.875 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -574.164717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461252 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.003 local terms energy: -149.148616 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -534.788616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290928 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.099 local terms energy: -137.004058 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -39.889 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -579.824966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.126456 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.218 local terms energy: -147.713005 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -514.524684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.121838 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -145.008 Base-Backbone interact. energy: 0.381 local terms energy: -119.683182 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -37.068 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: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -505.355396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.355396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440591 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -141.631 Base-Backbone interact. energy: -1.241 local terms energy: -124.758356 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 4.085 (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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -498.447415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.447415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.336828 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -140.560 Base-Backbone interact. energy: 2.319 local terms energy: -122.934051 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.580292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102499 (E_RNA) where: Base-Base interactions energy: -443.926 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.001 local terms energy: -162.821906 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -606.786495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.786495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236978 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.000 local terms energy: -168.753569 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -587.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614102 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.607 local terms energy: -153.355131 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.211 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -555.882718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550896 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -151.070 Base-Backbone interact. energy: 5.048 local terms energy: -145.256967 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -40.936 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -576.924968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.924968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235336 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.000 local terms energy: -150.216021 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -537.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.579280 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -152.777 Base-Backbone interact. energy: 5.508 local terms energy: -145.471417 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -570.775869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192765 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.025 local terms energy: -148.983075 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -50.828 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -513.256586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569581 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -141.036 Base-Backbone interact. energy: -1.207 local terms energy: -124.481019 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -497.602436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.602436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215535 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -142.825 Base-Backbone interact. energy: -1.827 local terms energy: -126.393853 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -41.399 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -501.026571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.026571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.751250 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -141.924 Base-Backbone interact. energy: 2.028 local terms energy: -130.831826 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 4.725 (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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -611.609326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.609326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698692 (E_RNA) where: Base-Base interactions energy: -452.320 where: short stacking energy: -178.145 Base-Backbone interact. energy: -0.122 local terms energy: -159.257059 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.604 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -603.345383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379322 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.009 local terms energy: -165.372780 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -587.026356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588906 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.001 local terms energy: -146.325218 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -596.165306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204821 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.000 local terms energy: -159.989094 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -552.000444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.000444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.079410 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -154.867 Base-Backbone interact. energy: 0.831 local terms energy: -144.942986 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -581.319185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.484359 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.124 local terms energy: -150.749983 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -510.309024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.396229 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -143.673 Base-Backbone interact. energy: -2.278 local terms energy: -128.327521 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 2.087 (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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -504.516180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802530 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.228 local terms energy: -120.058507 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -503.311934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.311934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964866 (E_RNA) where: Base-Base interactions energy: -373.171 where: short stacking energy: -142.416 Base-Backbone interact. energy: 0.508 local terms energy: -132.494543 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -499.085720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.861197 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -138.004 Base-Backbone interact. energy: 3.582 local terms energy: -130.161619 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -613.573043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.573043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.852469 (E_RNA) where: Base-Base interactions energy: -448.769 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.284 local terms energy: -164.799705 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.364 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.704937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885967 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.043 local terms energy: -161.608878 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.014316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502419 (E_RNA) where: Base-Base interactions energy: -445.698 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.123 local terms energy: -154.681461 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -587.259001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628918 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.045 local terms energy: -147.404510 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -578.520364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746411 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.128 local terms energy: -154.499984 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.226 (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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -520.915594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907701 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.170 local terms energy: -148.389334 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 2.992 (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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -508.803272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.944745 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.966 local terms energy: -127.116755 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -518.230386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.230386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464499 (E_RNA) where: Base-Base interactions energy: -381.160 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.447 local terms energy: -140.858237 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -515.839455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.839455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.311782 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -141.802 Base-Backbone interact. energy: 2.671 local terms energy: -141.317108 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -40.301 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -479.253734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602939 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -133.131 Base-Backbone interact. energy: -0.724 local terms energy: -121.317610 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.349 (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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.628702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.628702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727696 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.282 local terms energy: -165.044200 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -607.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554625 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.041 local terms energy: -164.632097 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -594.501559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.501559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837807 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.025 local terms energy: -153.197583 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.803246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766666 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.003 local terms energy: -154.796195 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -45.140 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: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -576.826925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058340 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.043 local terms energy: -138.966495 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -532.606704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.159900 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.475 local terms energy: -142.482571 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -41.076 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -515.096040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.096040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803398 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.212 local terms energy: -144.622871 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.664 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -514.976615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.976615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636911 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -144.210 Base-Backbone interact. energy: 3.305 local terms energy: -121.460412 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -40.692 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -506.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333132 (E_RNA) where: Base-Base interactions energy: -388.203 where: short stacking energy: -139.396 Base-Backbone interact. energy: 1.086 local terms energy: -125.117545 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -479.694538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.694538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751293 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -126.390 Base-Backbone interact. energy: 1.501 local terms energy: -116.377015 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -32.279 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -611.746302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844703 (E_RNA) where: Base-Base interactions energy: -447.266 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.002 local terms energy: -164.576576 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.793 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: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -603.071360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.295042 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.589 local terms energy: -168.496528 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -597.553219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864067 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.001 local terms energy: -157.897680 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -588.595068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636109 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.445307 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -540.727057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956379 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -152.685 Base-Backbone interact. energy: 0.135 local terms energy: -138.284635 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -562.274168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.274168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767817 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.211 local terms energy: -146.564147 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -511.336039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882074 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.527 local terms energy: -131.115817 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -502.119631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.119631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.511847 (E_RNA) where: Base-Base interactions energy: -375.171 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.055 local terms energy: -127.286058 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -534.024557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.697789 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -153.909 Base-Backbone interact. energy: -1.269 local terms energy: -131.457340 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -481.922238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.949640 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -131.421 Base-Backbone interact. energy: -1.195 local terms energy: -132.038902 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.227471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.227471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546108 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.002 local terms energy: -162.825602 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.665 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -599.300995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539801 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.290 local terms energy: -153.543714 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -598.353572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685977 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.002 local terms energy: -162.337982 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -592.755864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171237 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.238 local terms energy: -155.865387 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -51.549 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -558.541058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.612479 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -159.726 Base-Backbone interact. energy: 3.163 local terms energy: -146.842182 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -40.274 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.218459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492109 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -145.075768 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -514.456669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192190 (E_RNA) where: Base-Base interactions energy: -378.721 where: short stacking energy: -132.990 Base-Backbone interact. energy: -1.035 local terms energy: -140.436467 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -529.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298623 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -146.331 Base-Backbone interact. energy: 0.686 local terms energy: -137.782116 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -509.623044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.623044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891060 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -145.356 Base-Backbone interact. energy: -1.462 local terms energy: -127.682194 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -487.925970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.832496 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.560 local terms energy: -125.009994 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -615.170166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.170166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.345882 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.001 local terms energy: -170.057349 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.322 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.006030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495385 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.004 local terms energy: -152.567304 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.262 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -602.779918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.779918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050647 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.001 local terms energy: -170.032073 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -596.684992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196015 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.002 local terms energy: -158.136511 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.359 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -581.663559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556230 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.016 local terms energy: -160.171656 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.279 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -544.101500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705509 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -158.196 Base-Backbone interact. energy: 2.446 local terms energy: -132.992936 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.390925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.390925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.215373 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -143.905 Base-Backbone interact. energy: 8.705 local terms energy: -144.258949 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -40.990 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -512.502534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203918 (E_RNA) where: Base-Base interactions energy: -388.128 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.824 local terms energy: -127.251921 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -494.774013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.774013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.438419 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.750 local terms energy: -134.693011 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -490.478378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.478378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929962 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.827 local terms energy: -126.875054 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -614.044783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.156314 (E_RNA) where: Base-Base interactions energy: -447.992 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.002 local terms energy: -167.665551 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -607.944150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.255291 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.168 local terms energy: -162.985741 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -599.835988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.835988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.452990 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.003 local terms energy: -160.174939 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.064 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: 247 Temperature: 1.050000 Total energy: -591.116916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227246 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.019 local terms energy: -159.809947 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -586.767031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704668 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.240 local terms energy: -158.977823 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -542.361496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738579 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -145.865 Base-Backbone interact. energy: 7.030 local terms energy: -153.096892 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -41.951 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: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -545.268128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.268128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.524066 (E_RNA) where: Base-Base interactions energy: -406.891 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.617 local terms energy: -138.015589 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -486.418695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.061164 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -137.434 Base-Backbone interact. energy: -2.078 local terms energy: -122.781247 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -531.288370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.288370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.371922 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.683 local terms energy: -140.629249 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -501.424962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.424962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517625 (E_RNA) where: Base-Base interactions energy: -376.439 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.423 local terms energy: -125.655741 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -36.249 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -611.584672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.584672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.234292 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -169.714 Base-Backbone interact. energy: 1.170 local terms energy: -170.704753 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.543 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -605.120511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.463733 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.002 local terms energy: -168.863047 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -602.632082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887944 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.004 local terms energy: -163.746581 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -595.074069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257501 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.002 local terms energy: -157.656094 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -581.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654569 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.036 local terms energy: -150.442711 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -539.562347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.113339 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -149.594 Base-Backbone interact. energy: 2.141 local terms energy: -141.371909 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -535.234379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590844 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.540 local terms energy: -146.225837 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -503.951875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.208350 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -140.599 Base-Backbone interact. energy: -0.074 local terms energy: -126.828230 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -42.799 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -521.236745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.236745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663866 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -141.255 Base-Backbone interact. energy: 0.168 local terms energy: -132.321538 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -37.411 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -480.383491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.383491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206340 (E_RNA) where: Base-Base interactions energy: -371.364 where: short stacking energy: -144.794 Base-Backbone interact. energy: 4.320 local terms energy: -120.161465 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -36.821 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -617.058104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.058104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.298567 (E_RNA) where: Base-Base interactions energy: -450.178 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.001 local terms energy: -167.120123 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -609.440175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.440175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821915 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.002 local terms energy: -167.190304 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -603.051538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316086 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.001 local terms energy: -162.841645 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -589.489040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724748 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.023 local terms energy: -160.060168 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -575.150597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673784 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.025 local terms energy: -152.704303 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -554.366854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996928 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -157.305 Base-Backbone interact. energy: 0.831 local terms energy: -135.818602 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -527.025060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.025060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996495 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -144.550 Base-Backbone interact. energy: 0.285 local terms energy: -141.043464 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.369 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -514.774030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.774030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313509 (E_RNA) where: Base-Base interactions energy: -381.266 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.461 local terms energy: -135.108511 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -507.661550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.661550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.844701 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -140.588 Base-Backbone interact. energy: -0.043 local terms energy: -140.444192 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -38.563 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -480.872088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.872088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.956065 (E_RNA) where: Base-Base interactions energy: -368.319 where: short stacking energy: -140.648 Base-Backbone interact. energy: 0.533 local terms energy: -116.114577 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.168840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.372728 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.001 local terms energy: -167.628780 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.302 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.797442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498838 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.001 local terms energy: -160.368664 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.114179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312248 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.157 local terms energy: -162.385689 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -594.027146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.027146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.651039 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.013 local terms energy: -161.224243 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.624 (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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -580.628765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860054 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.259 local terms energy: -144.602824 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -544.266386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198362 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -150.926 Base-Backbone interact. energy: 0.932 local terms energy: -148.879663 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -528.963318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810897 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -149.521 Base-Backbone interact. energy: 1.809 local terms energy: -130.594996 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -497.278438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.278438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472789 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -140.189 Base-Backbone interact. energy: 0.601 local terms energy: -132.698655 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -518.350963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.350963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682057 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.704 local terms energy: -130.504941 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -513.953633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.953633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.937667 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.379 local terms energy: -135.352820 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -610.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801087 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.047 local terms energy: -168.811425 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604462 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.424 local terms energy: -159.795611 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -593.033629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.033629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111610 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.290 local terms energy: -153.839978 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.724 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: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -581.335680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532171 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.322 local terms energy: -137.132835 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -591.547522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956457 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.239 local terms energy: -158.973966 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -520.397617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.397617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171085 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -142.131 Base-Backbone interact. energy: 0.362 local terms energy: -135.448759 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -41.568 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -526.402201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.402201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866902 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -156.401 Base-Backbone interact. energy: 1.989 local terms energy: -122.405168 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -527.095633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.095633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.028539 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -146.615 Base-Backbone interact. energy: 0.736 local terms energy: -141.648893 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -517.622268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.417292 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -149.685 Base-Backbone interact. energy: 6.247 local terms energy: -141.990863 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -489.816551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.816551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.322378 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -140.290 Base-Backbone interact. energy: 0.805 local terms energy: -114.554939 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -615.244305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.490997 (E_RNA) where: Base-Base interactions energy: -454.255 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.041 local terms energy: -161.249493 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -607.728815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901110 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.000 local terms energy: -160.908127 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -604.047482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899013 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.575 local terms energy: -160.087230 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -48.843 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -596.354913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630049 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.043 local terms energy: -160.541955 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.672 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: 252 Temperature: 1.100000 Total energy: -586.850324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023411 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.280 local terms energy: -164.269674 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -550.124982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.124982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459702 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.501 local terms energy: -130.772884 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -41.621 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -524.117662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.117662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545690 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -146.552 Base-Backbone interact. energy: -1.294 local terms energy: -126.453172 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -517.241570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880446 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -148.375 Base-Backbone interact. energy: 1.274 local terms energy: -131.762584 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -37.763 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -501.831615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.534378 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -140.557 Base-Backbone interact. energy: 1.571 local terms energy: -129.838458 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -39.442 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -498.832733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.832733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.354639 (E_RNA) where: Base-Base interactions energy: -363.119 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.464 local terms energy: -139.771941 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -41.306 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: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.558468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711931 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.008 local terms energy: -160.945070 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -613.280446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.280446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.598920 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.003 local terms energy: -166.144624 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.307 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -611.619784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.619784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.851318 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.000 local terms energy: -166.760482 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -595.881125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935615 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.362 local terms energy: -158.686183 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -577.144761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.144761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701418 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.012 local terms energy: -152.096568 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -535.614319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.614319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819170 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -145.348 Base-Backbone interact. energy: 1.650 local terms energy: -134.970568 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -528.679840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.679840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.826025 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -154.752 Base-Backbone interact. energy: 3.429 local terms energy: -118.928514 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.849 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -523.673775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.673775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081886 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -147.813 Base-Backbone interact. energy: 2.602 local terms energy: -127.547067 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -512.611689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545242 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.055 local terms energy: -118.607824 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -496.622959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.622959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529309 (E_RNA) where: Base-Base interactions energy: -367.567 where: short stacking energy: -135.824 Base-Backbone interact. energy: 0.329 local terms energy: -132.292061 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -606.264905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890937 (E_RNA) where: Base-Base interactions energy: -453.550 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.003 local terms energy: -153.337412 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.461 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: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -607.595561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.595561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.060540 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.204 local terms energy: -165.628544 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -607.658991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960751 (E_RNA) where: Base-Base interactions energy: -450.113 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.002 local terms energy: -157.845654 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -597.145104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738217 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.588 local terms energy: -163.959811 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -582.256119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549493 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.005 local terms energy: -145.471426 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.091 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -535.860305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.860305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.047709 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.737 local terms energy: -126.694541 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -528.202116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.202116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.968284 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -154.987 Base-Backbone interact. energy: 2.448 local terms energy: -121.709794 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -532.089891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731405 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.055 local terms energy: -133.083462 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -506.313390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.313390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.289830 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -142.361 Base-Backbone interact. energy: 0.953 local terms energy: -129.599897 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -480.554137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.554137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094564 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.660 local terms energy: -131.334794 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -33.588 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -606.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.703162 (E_RNA) where: Base-Base interactions energy: -450.449 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.671 local terms energy: -155.582659 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.810 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -606.852823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.852823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263602 (E_RNA) where: Base-Base interactions energy: -448.453 where: short stacking energy: -177.113 Base-Backbone interact. energy: -0.631 local terms energy: -158.179872 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.867876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010888 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.001 local terms energy: -161.029667 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -601.660120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127986 (E_RNA) where: Base-Base interactions energy: -445.463 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.001 local terms energy: -156.663765 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -583.492749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007563 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.016 local terms energy: -159.057282 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -534.729424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.729424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.374539 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -144.595 Base-Backbone interact. energy: 1.344 local terms energy: -139.794400 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -514.026129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.745334 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.156 local terms energy: -139.130365 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 1.719 (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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -523.924330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.924330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.023762 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -152.899 Base-Backbone interact. energy: 4.811 local terms energy: -135.839131 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.099 (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: 255 Temperature: 1.300000 Total energy: -524.190516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.190516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.639369 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -149.025 Base-Backbone interact. energy: 0.975 local terms energy: -123.912170 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -483.588501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.588501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216912 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -142.273 Base-Backbone interact. energy: 5.285 local terms energy: -125.621699 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -610.523160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.523160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.940418 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.002 local terms energy: -169.169655 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -602.941256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.941256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217823 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -161.227739 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -599.827034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632088 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.042 local terms energy: -158.656439 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.805 (S_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: 256 Temperature: 1.050000 Total energy: -603.612811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.905052 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.042 local terms energy: -162.339858 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -584.243509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.243509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027484 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.004 local terms energy: -152.042908 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -524.413918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.413918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968971 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -149.001 Base-Backbone interact. energy: 1.563 local terms energy: -132.030148 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -545.244592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.244592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647205 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.065 local terms energy: -142.037759 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -524.430539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359846 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -149.559 Base-Backbone interact. energy: 0.373 local terms energy: -125.613579 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -8.043 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -39.409 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -509.095842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.095842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.989930 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.383 local terms energy: -127.371820 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -503.009256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.009256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079885 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.961 local terms energy: -130.975633 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.253141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.552768 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.006 local terms energy: -166.888779 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -602.282862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823158 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.000 local terms energy: -155.720951 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -596.935078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313664 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.000 local terms energy: -153.265361 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -595.859185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.859185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529742 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.002 local terms energy: -154.839904 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -595.633893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034558 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.239 local terms energy: -161.989061 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -530.504963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.504963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940940 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -144.333 Base-Backbone interact. energy: 2.591 local terms energy: -138.674940 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -543.181191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.181191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689004 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -156.559 Base-Backbone interact. energy: -1.281 local terms energy: -130.661190 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -526.311763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.538690 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -149.852 Base-Backbone interact. energy: 2.631 local terms energy: -134.754389 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.931 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -512.937747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.937747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144501 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.263 local terms energy: -121.751801 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -39.252 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: 257 Temperature: 1.350000 Total energy: -493.284524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.284524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631061 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -145.416 Base-Backbone interact. energy: 1.743 local terms energy: -111.685744 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -611.394726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772023 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.281 local terms energy: -162.827832 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -611.969639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.969639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.047976 (E_RNA) where: Base-Base interactions energy: -446.124 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.002 local terms energy: -165.921810 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -600.013816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.013816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218375 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.247 local terms energy: -162.902464 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.205 (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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.844119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129073 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.253 local terms energy: -153.429191 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -565.109158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.109158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743088 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -160.456 Base-Backbone interact. energy: 5.541 local terms energy: -149.764350 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -582.805935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052645 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.043 local terms energy: -158.856742 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -538.035726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.287703 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.023 local terms energy: -141.860543 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -527.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.599521 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -149.364 Base-Backbone interact. energy: -1.609 local terms energy: -135.134935 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -510.595207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.595207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.179662 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -139.778 Base-Backbone interact. energy: 1.449 local terms energy: -135.943212 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -495.783459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.369777 (E_RNA) where: Base-Base interactions energy: -386.680 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.334 local terms energy: -111.355552 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.578406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.578406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.567432 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.166 local terms energy: -166.729528 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -607.413734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.413734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.545991 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.123 local terms energy: -163.685284 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -50.854 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -600.593894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.030634 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.001 local terms energy: -165.907005 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.910 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.965038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269342 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.292 local terms energy: -157.402151 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -549.415826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.857127 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -148.726 Base-Backbone interact. energy: 2.613 local terms energy: -144.654243 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -580.776105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351016 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.000 local terms energy: -152.319818 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -536.524917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.524917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452123 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.253 local terms energy: -141.513935 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -524.664432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.245448 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.119 local terms energy: -128.739415 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -42.559 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -520.970999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.970999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667937 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -144.804 Base-Backbone interact. energy: 2.460 local terms energy: -132.589034 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -496.484301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.484301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.261817 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -132.228 Base-Backbone interact. energy: -1.136 local terms energy: -130.171152 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -606.800796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.800796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149195 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -175.954 Base-Backbone interact. energy: 0.188 local terms energy: -160.313921 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.601 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -600.758911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167378 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.278 local terms energy: -161.840147 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -48.822 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -600.051568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.051568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268876 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.004 local terms energy: -161.035717 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.904 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -592.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039127 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.004 local terms energy: -154.370720 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -598.355755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672384 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.002 local terms energy: -157.904894 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.031 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -543.496996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431090 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.409 local terms energy: -149.675606 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -532.064838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291126 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -139.656 Base-Backbone interact. energy: 0.230 local terms energy: -132.578669 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -526.345416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.345416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.206345 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -148.981 Base-Backbone interact. energy: 2.311 local terms energy: -139.711475 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -40.146 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: 260 Temperature: 1.300000 Total energy: -508.740012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.153029 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -147.224 Base-Backbone interact. energy: 0.970 local terms energy: -118.703276 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -471.203554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.136180 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -126.897 Base-Backbone interact. energy: -1.007 local terms energy: -122.090365 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -608.002475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327478 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.001 local terms energy: -164.512479 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.286844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477399 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.004 local terms energy: -158.825945 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.480 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -590.912820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295676 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.125 local terms energy: -162.383424 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -593.399554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567596 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.123 local terms energy: -149.895682 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -583.416040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865204 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.006 local terms energy: -146.614650 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -530.518844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.518844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030584 (E_RNA) where: Base-Base interactions energy: -387.452 where: short stacking energy: -148.259 Base-Backbone interact. energy: 0.115 local terms energy: -143.694250 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -39.444 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -548.177115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390533 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -157.315 Base-Backbone interact. energy: 1.226 local terms energy: -142.710364 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -513.856092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.856092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.551680 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -155.047 Base-Backbone interact. energy: 6.969 local terms energy: -123.397242 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -500.505107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326831 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.405 local terms energy: -117.814018 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -39.142 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -472.978727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.978727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.363641 (E_RNA) where: Base-Base interactions energy: -346.618 where: short stacking energy: -131.114 Base-Backbone interact. energy: -1.213 local terms energy: -127.532037 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -613.148437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.148437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.396909 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.005 local terms energy: -163.907180 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.932 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: 262 Temperature: 0.950000 Total energy: -607.538821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.538821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.632486 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.588 local terms energy: -165.309087 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.478 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -597.531799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872221 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.001 local terms energy: -157.090486 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -596.447890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694490 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.001 local terms energy: -158.328290 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.907650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944503 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.413 local terms energy: -152.281860 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -51.196 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -522.090891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.090891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.512489 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -147.588 Base-Backbone interact. energy: 2.831 local terms energy: -131.557805 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 2.422 (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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -515.364151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.115601 (E_RNA) where: Base-Base interactions energy: -381.644 where: short stacking energy: -144.080 Base-Backbone interact. energy: 0.355 local terms energy: -134.826825 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -39.859 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -528.971503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287998 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -152.861 Base-Backbone interact. energy: 2.174 local terms energy: -128.562103 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.463802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141680 (E_RNA) where: Base-Base interactions energy: -363.526 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.019 local terms energy: -137.596719 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -480.702918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.702918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959688 (E_RNA) where: Base-Base interactions energy: -351.574 where: short stacking energy: -124.729 Base-Backbone interact. energy: -0.166 local terms energy: -134.219566 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 5.257 (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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.610230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788061 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.002 local terms energy: -161.912182 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -603.242018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.242018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434355 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.001 local terms energy: -155.319157 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -595.281765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929725 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.293 local terms energy: -162.977079 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.761 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -594.627800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750300 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.005 local terms energy: -158.204388 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -582.662846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818409 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.002 local terms energy: -144.387704 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -526.853521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.853521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.498685 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.912 local terms energy: -135.654746 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -36.902 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -525.103954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113996 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -140.897 Base-Backbone interact. energy: 1.263 local terms energy: -140.484378 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -518.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295507 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -146.452 Base-Backbone interact. energy: 0.077 local terms energy: -124.195860 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -497.754723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.754723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.409136 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -134.263 Base-Backbone interact. energy: -0.150 local terms energy: -135.169306 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -38.219 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -492.619882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781638 (E_RNA) where: Base-Base interactions energy: -352.102 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.410 local terms energy: -143.678955 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -613.044072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.044072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.208472 (E_RNA) where: Base-Base interactions energy: -450.689 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.001 local terms energy: -162.518753 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -611.725462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842686 (E_RNA) where: Base-Base interactions energy: -454.284 where: short stacking energy: -177.094 Base-Backbone interact. energy: -0.041 local terms energy: -157.898881 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.850866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383753 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.029 local terms energy: -161.786360 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -592.171627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652240 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.003 local terms energy: -161.362550 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.592 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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -593.174814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467874 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.001 local terms energy: -159.490236 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -52.087 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -525.314177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.837262 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -140.501 Base-Backbone interact. energy: 1.455 local terms energy: -135.603156 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -536.530095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534717 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -150.185 Base-Backbone interact. energy: 0.445 local terms energy: -145.052897 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -521.975339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.975339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.348035 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.033 local terms energy: -135.337068 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -41.376 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -509.652209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.652209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.244459 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -153.453 Base-Backbone interact. energy: 8.167 local terms energy: -134.565315 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -502.645598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.645598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.312490 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -138.928 Base-Backbone interact. energy: 2.121 local terms energy: -130.899383 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.587024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.978833 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.123 local terms energy: -164.291976 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -610.641783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742916 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.704945 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.101 (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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -599.058080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753110 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.002 local terms energy: -159.029170 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.839 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -586.750117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030831 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -167.490 Base-Backbone interact. energy: 1.919 local terms energy: -155.195799 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -585.304675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504291 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.000 local terms energy: -143.770192 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.486 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -541.995568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802451 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.038 local terms energy: -145.047399 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -532.478027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170224 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.208 local terms energy: -138.298321 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -515.681102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541842 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -143.398 Base-Backbone interact. energy: 1.899 local terms energy: -138.463928 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -43.528 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -497.822480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.197187 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -142.978 Base-Backbone interact. energy: -0.107 local terms energy: -107.291306 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -517.431797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.431797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121980 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -145.929 Base-Backbone interact. energy: 0.942 local terms energy: -135.737353 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -42.962 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -606.480031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.063829 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.004 local terms energy: -161.102923 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.706605 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.041 local terms energy: -166.062693 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -48.671 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: 266 Temperature: 1.000000 Total energy: -603.060895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162810 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.083 local terms energy: -168.164261 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -604.340568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.340568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754901 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.001 local terms energy: -164.873434 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -587.883089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369769 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.003 local terms energy: -158.170640 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -541.049100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.112059 (E_RNA) where: Base-Base interactions energy: -403.232 where: short stacking energy: -148.447 Base-Backbone interact. energy: 2.173 local terms energy: -141.052759 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 1.063 (S_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: 266 Temperature: 1.200000 Total energy: -514.029607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.029607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.844687 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -144.929 Base-Backbone interact. energy: 1.240 local terms energy: -136.794370 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -513.869140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.869140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.060594 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -138.229 Base-Backbone interact. energy: 0.909 local terms energy: -131.167713 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -522.575817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.272097 (E_RNA) where: Base-Base interactions energy: -392.382 where: short stacking energy: -143.119 Base-Backbone interact. energy: 0.064 local terms energy: -131.201278 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -495.092614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.572106 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.917 local terms energy: -114.040751 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -613.689496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.689496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.020519 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.000 local terms energy: -166.296917 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.331 (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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -604.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720105 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -171.464 Base-Backbone interact. energy: 4.193 local terms energy: -163.105575 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -48.546 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -595.916233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257141 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.241 local terms energy: -159.028393 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.741 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -599.522750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.522750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609145 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.314 local terms energy: -164.344173 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -583.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639959 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.046 local terms energy: -154.774866 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.429 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: 267 Temperature: 1.150000 Total energy: -530.807781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.807781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395938 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -148.010 Base-Backbone interact. energy: -1.648 local terms energy: -136.484687 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -528.434545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.434545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003781 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -142.324 Base-Backbone interact. energy: 2.716 local terms energy: -140.116198 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.569 (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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -527.627322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.627322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.517822 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.694 local terms energy: -138.366950 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -42.087 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -501.987921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.987921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.402237 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -135.398 Base-Backbone interact. energy: 3.888 local terms energy: -127.801119 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -512.332968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.332968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334578 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -144.891 Base-Backbone interact. energy: 5.046 local terms energy: -122.680467 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -35.707 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -613.445065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.445065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.737815 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.004 local terms energy: -162.346941 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -611.439285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569348 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.123 local terms energy: -167.322187 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.462 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -598.116221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.116221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227647 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.001 local terms energy: -156.837710 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -586.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961411 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.002 local terms energy: -158.158035 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -578.758245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506486 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.003 local terms energy: -154.948155 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -534.524024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.524024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.931501 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -155.245 Base-Backbone interact. energy: 4.037 local terms energy: -142.295343 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -41.750 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -534.554744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.554744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.140548 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.404 local terms energy: -137.257386 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -523.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.266426 (E_RNA) where: Base-Base interactions energy: -388.393 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.012 local terms energy: -136.084635 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -515.431267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.253695 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -151.568 Base-Backbone interact. energy: 0.135 local terms energy: -120.198481 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -39.690 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: 268 Temperature: 1.350000 Total energy: -504.981761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.981761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.850596 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -139.739 Base-Backbone interact. energy: -1.154 local terms energy: -134.730484 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -615.051750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.051750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.359013 (E_RNA) where: Base-Base interactions energy: -450.389 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.001 local terms energy: -164.969664 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.328 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -612.190995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.190995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326765 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.122 local terms energy: -170.105206 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -598.646805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932727 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.001 local terms energy: -164.072487 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -598.922123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382410 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.633 local terms energy: -169.981503 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.485 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -583.539997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042140 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.003 local terms energy: -151.460606 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -545.229118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.229118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.987290 (E_RNA) where: Base-Base interactions energy: -392.358 where: short stacking energy: -146.695 Base-Backbone interact. energy: 0.380 local terms energy: -154.009030 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -540.033475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684498 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.306 local terms energy: -136.182990 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -40.585 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -523.846285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.846285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.963870 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.299 local terms energy: -122.961804 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -498.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.438982 (E_RNA) where: Base-Base interactions energy: -367.662 where: short stacking energy: -129.180 Base-Backbone interact. energy: -1.237 local terms energy: -130.539954 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -39.930 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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -502.273650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.273650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.062844 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -136.742 Base-Backbone interact. energy: 2.198 local terms energy: -117.736971 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -607.333328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552816 (E_RNA) where: Base-Base interactions energy: -445.577 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.000 local terms energy: -163.286357 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -599.392510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.392510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664095 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.846236 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.557 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -606.407742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.407742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804249 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.587 local terms energy: -175.736961 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -597.992641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242679 (E_RNA) where: Base-Base interactions energy: -440.232 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.001 local terms energy: -158.010576 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.919073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252159 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.986988 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -534.501441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.501441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879549 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.563 local terms energy: -139.814176 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -538.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318673 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -153.130 Base-Backbone interact. energy: -1.534 local terms energy: -139.135810 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -40.874 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -522.318346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.318346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598591 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.260 local terms energy: -129.757054 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -41.255 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -509.537459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.830801 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -142.485 Base-Backbone interact. energy: 1.180 local terms energy: -135.010754 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -488.933062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.933062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787711 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -132.671 Base-Backbone interact. energy: 0.013 local terms energy: -134.450285 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.056319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407970 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -164.142539 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -600.822589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884178 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.303 local terms energy: -158.869936 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -606.426402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.671552 (E_RNA) where: Base-Base interactions energy: -445.434 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.156 local terms energy: -161.082196 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.110 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.480964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.480964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560292 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.005 local terms energy: -158.204059 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298549 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.013 local terms energy: -153.482821 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -44.596 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -544.247542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.215257 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.893 local terms energy: -148.144991 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -526.461696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.461696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.907123 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.799 local terms energy: -133.591708 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -523.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.956522 (E_RNA) where: Base-Base interactions energy: -382.926 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.613 local terms energy: -141.417543 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -44.600 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -505.318551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.318551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402101 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -136.077 Base-Backbone interact. energy: 2.604 local terms energy: -130.220959 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -501.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.335043 (E_RNA) where: Base-Base interactions energy: -381.899 where: short stacking energy: -138.674 Base-Backbone interact. energy: 0.307 local terms energy: -121.977047 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -604.868275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897445 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.005 local terms energy: -161.150556 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -592.298912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.298912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674980 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.293 local terms energy: -146.103263 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.493 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -598.289602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.634502 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -153.612834 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.629 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: 272 Temperature: 1.050000 Total energy: -597.853150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680326 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.001 local terms energy: -155.039570 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.498 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -578.612476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.612476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964248 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.008 local terms energy: -156.415504 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -534.703342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.703342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.703459 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -153.639 Base-Backbone interact. energy: 2.717 local terms energy: -131.058610 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -40.368 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -533.477837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.477837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217275 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -149.160 Base-Backbone interact. energy: 0.211 local terms energy: -141.000571 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -521.829047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040174 (E_RNA) where: Base-Base interactions energy: -380.242 where: short stacking energy: -142.581 Base-Backbone interact. energy: 0.649 local terms energy: -143.447697 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -513.478708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.478708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165633 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -148.387 Base-Backbone interact. energy: 0.557 local terms energy: -128.052307 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -492.016773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.016773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.524614 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -132.153 Base-Backbone interact. energy: 3.296 local terms energy: -131.502519 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 1.508 (S_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: 273 Temperature: 0.900000 Total energy: -616.890436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.890436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.198743 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.043 local terms energy: -171.013950 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.207 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -600.758030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329971 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -157.802426 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.123 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -598.945389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.945389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.374787 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.000 local terms energy: -162.577903 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.926 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -596.769230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961410 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.002 local terms energy: -155.515702 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.437783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034843 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.004 local terms energy: -150.540948 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -48.999 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -534.580666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.580666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937711 (E_RNA) where: Base-Base interactions energy: -394.253 where: short stacking energy: -147.023 Base-Backbone interact. energy: 1.045 local terms energy: -141.729186 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -41.958 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -535.955872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.797221 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.216 local terms energy: -132.904931 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -41.781 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -519.524592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.524592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.951418 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.862 local terms energy: -128.524067 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -497.905960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.905960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693714 (E_RNA) where: Base-Base interactions energy: -369.224 where: short stacking energy: -136.892 Base-Backbone interact. energy: 2.592 local terms energy: -134.043798 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -494.254903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.023274 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -137.769 Base-Backbone interact. energy: 0.680 local terms energy: -121.723348 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.334 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -626.248298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.248298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.449619 (E_RNA) where: Base-Base interactions energy: -450.277 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.240 local terms energy: -175.931628 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -51.075 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -597.523154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935400 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.009 local terms energy: -153.557179 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.623 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -601.249908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772978 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.041 local terms energy: -156.941041 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.081 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -588.653512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693506 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.478 local terms energy: -147.205187 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -585.690133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.690133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229367 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.025 local terms energy: -153.563315 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -543.981484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.981484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115104 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.175 local terms energy: -140.230390 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -537.493125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.493125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681954 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -151.313 Base-Backbone interact. energy: 1.687 local terms energy: -135.428738 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -517.904546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545818 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -140.322 Base-Backbone interact. energy: 3.259 local terms energy: -124.491838 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -39.233 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -516.229316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.229316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.600427 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -142.831 Base-Backbone interact. energy: 1.350 local terms energy: -130.484096 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -492.195193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.195193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691036 (E_RNA) where: Base-Base interactions energy: -379.992 where: short stacking energy: -137.689 Base-Backbone interact. energy: 2.186 local terms energy: -122.445602 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -605.790117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.890576 (E_RNA) where: Base-Base interactions energy: -449.741 where: short stacking energy: -175.971 Base-Backbone interact. energy: -0.290 local terms energy: -158.935482 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -614.084053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.084053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696036 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.149 local terms energy: -170.501001 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -50.886 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -595.235059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214697 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -166.184 Base-Backbone interact. energy: 0.006 local terms energy: -169.887474 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.403961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741891 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.005 local terms energy: -156.200638 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -589.933081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367515 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.630 local terms energy: -157.235047 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -533.025760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514830 (E_RNA) where: Base-Base interactions energy: -385.554 where: short stacking energy: -142.545 Base-Backbone interact. energy: 0.084 local terms energy: -148.044514 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -38.706 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: 275 Temperature: 1.200000 Total energy: -517.705121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.976121 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -152.092 Base-Backbone interact. energy: 1.509 local terms energy: -123.864304 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -514.581736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.581736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224514 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -140.431 Base-Backbone interact. energy: -1.184 local terms energy: -135.705562 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -40.088 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -512.639756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548941 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -148.513 Base-Backbone interact. energy: 2.732 local terms energy: -133.888198 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -499.390774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.551544 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -136.932 Base-Backbone interact. energy: -1.781 local terms energy: -137.463090 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 4.161 (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: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.110671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.110671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667090 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -172.392325 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -599.557048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651114 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.369 local terms energy: -157.317974 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -597.055339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347463 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.046 local terms energy: -166.369333 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -46.982 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -590.249874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.249874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383805 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.002 local terms energy: -154.171359 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.948655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289880 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.005 local terms energy: -145.297613 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -545.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781186 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -155.144 Base-Backbone interact. energy: 4.540 local terms energy: -133.273041 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -530.261282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671096 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -152.603 Base-Backbone interact. energy: -1.388 local terms energy: -133.198003 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -513.933594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.933594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904755 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -146.320 Base-Backbone interact. energy: 11.696 local terms energy: -141.508471 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.393 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -509.696889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.768770 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.820 local terms energy: -139.458542 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 3.072 (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: 276 Temperature: 1.350000 Total energy: -487.726797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769663 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.519 local terms energy: -118.731972 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -613.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.580608 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.000 local terms energy: -164.307995 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -598.561567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.902871 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.073 local terms energy: -161.871734 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.998 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: 277 Temperature: 1.000000 Total energy: -588.885184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123447 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.156 local terms energy: -154.825450 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -590.291590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.508394 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.000 local terms energy: -154.409393 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -585.556467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046013 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.102 local terms energy: -161.073302 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -542.019867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474799 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -157.441 Base-Backbone interact. energy: 1.454 local terms energy: -136.038339 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -525.323125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.880451 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -147.511 Base-Backbone interact. energy: 0.677 local terms energy: -133.812576 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -40.588 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -517.502619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938560 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -157.631 Base-Backbone interact. energy: 0.571 local terms energy: -106.926145 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -41.248 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -522.132980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.132980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.293407 (E_RNA) where: Base-Base interactions energy: -390.790 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.356 local terms energy: -133.885549 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -505.286289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.286289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.222629 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -131.993 Base-Backbone interact. energy: 2.363 local terms energy: -131.144733 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -615.061853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.061853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.715252 (E_RNA) where: Base-Base interactions energy: -449.873 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.000 local terms energy: -165.842185 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -50.930 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.481613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.481613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721363 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.198 local terms energy: -163.207149 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.817 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: 278 Temperature: 1.000000 Total energy: -597.190918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.190918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363988 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -170.870 Base-Backbone interact. energy: 0.146 local terms energy: -149.764760 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -600.950876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.564577 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.002 local terms energy: -155.634908 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -591.433713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581844 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.205 local terms energy: -153.761058 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.219 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: 278 Temperature: 1.150000 Total energy: -539.659065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173939 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -153.892 Base-Backbone interact. energy: 0.217 local terms energy: -133.890596 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -40.913 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -539.939725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.939725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040972 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -155.607 Base-Backbone interact. energy: 0.798 local terms energy: -144.105188 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -512.329167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.179626 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.063 local terms energy: -136.183086 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -495.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.307380 (E_RNA) where: Base-Base interactions energy: -375.097 where: short stacking energy: -134.045 Base-Backbone interact. energy: 0.813 local terms energy: -124.172819 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -507.772243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.772243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646762 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -143.672 Base-Backbone interact. energy: -1.238 local terms energy: -122.645906 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -40.162 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: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -614.651534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.651534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810100 (E_RNA) where: Base-Base interactions energy: -451.976 where: short stacking energy: -177.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.833151 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.825 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.041827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.041827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514571 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.043 local terms energy: -158.400072 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -594.974349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318105 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.282 local terms energy: -168.912647 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.156288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505545 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.009 local terms energy: -145.937277 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.603054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997029 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.542 local terms energy: -162.151729 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -536.174136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.174136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.970804 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -142.494 Base-Backbone interact. energy: 0.034 local terms energy: -133.749661 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -41.842 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -516.674439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.674439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.210642 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.149 local terms energy: -125.130795 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -520.237910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.659750 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.843 local terms energy: -144.572514 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -536.826106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.677981 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.625 local terms energy: -141.068749 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -524.572487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.572487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438351 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -149.527 Base-Backbone interact. energy: 0.660 local terms energy: -126.127540 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -599.557216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870571 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.013 local terms energy: -161.710187 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -607.954795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.954795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166508 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.211 local terms energy: -164.650609 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -596.184666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.184666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745281 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.002 local terms energy: -151.767637 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.455 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -594.067486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520470 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.469 local terms energy: -155.344216 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -543.113397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.113397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460014 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -155.704 Base-Backbone interact. energy: 0.440 local terms energy: -148.511023 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -41.930 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -583.006131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486818 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.000 local terms energy: -158.696461 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -533.372255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.372255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363563 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -147.407 Base-Backbone interact. energy: 2.915 local terms energy: -138.461544 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -528.735736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159333 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -145.419 Base-Backbone interact. energy: 0.039 local terms energy: -142.183521 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -525.202675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.202675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.973300 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -151.577 Base-Backbone interact. energy: 1.269 local terms energy: -134.369996 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -510.202087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.202087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.249936 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.901 local terms energy: -137.344852 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 4.048 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -607.267737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.547114 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.574368 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -47.845 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.556886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902853 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.000 local terms energy: -155.656189 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -592.036591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.036591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276213 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.002 local terms energy: -154.716984 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -592.234083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738953 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -178.757 Base-Backbone interact. energy: -0.006 local terms energy: -152.400831 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -532.384522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.384522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.881356 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -139.068 Base-Backbone interact. energy: 0.494 local terms energy: -141.549188 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -594.485094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.566489 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.002 local terms energy: -156.731608 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -529.982573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.982573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463347 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -146.588 Base-Backbone interact. energy: 2.058 local terms energy: -135.334399 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -503.568468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.568468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374773 (E_RNA) where: Base-Base interactions energy: -379.558 where: short stacking energy: -139.325 Base-Backbone interact. energy: 2.076 local terms energy: -128.529607 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -495.870930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.361042 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -136.623 Base-Backbone interact. energy: -1.125 local terms energy: -122.832507 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -512.938167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.938167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.532274 (E_RNA) where: Base-Base interactions energy: -390.862 where: short stacking energy: -140.446 Base-Backbone interact. energy: 1.635 local terms energy: -124.305738 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -611.815795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.815795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985428 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.012 local terms energy: -171.660764 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.024 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -608.829275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109285 (E_RNA) where: Base-Base interactions energy: -448.447 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.000 local terms energy: -161.170775 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -599.524257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694312 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.030 local terms energy: -163.114373 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -592.973915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434750 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.242 local terms energy: -161.771363 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.523 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -579.221856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515622 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.003 local terms energy: -152.548355 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -47.937 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: 282 Temperature: 1.150000 Total energy: -541.972470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.509228 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.004 local terms energy: -146.131743 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -43.175 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -524.402575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.402575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969688 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -142.319 Base-Backbone interact. energy: 1.717 local terms energy: -136.526953 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -38.245 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -508.017058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.414226 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -127.260 Base-Backbone interact. energy: -1.100 local terms energy: -144.520995 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -505.187462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.187462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144415 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.868 local terms energy: -122.731875 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -516.916922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.916922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.426779 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.955 local terms energy: -121.821441 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -39.974 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: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -614.273718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.273718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.592782 (E_RNA) where: Base-Base interactions energy: -449.959 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.005 local terms energy: -164.628789 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.570 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -613.940633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.354938 (E_RNA) where: Base-Base interactions energy: -445.723 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.197 local terms energy: -169.593330 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.429991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684476 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.041 local terms energy: -160.482382 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.277358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.362992 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.124 local terms energy: -148.358656 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -575.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.276393 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.165 local terms energy: -140.822995 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -542.180665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.180665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.755949 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.004 local terms energy: -141.464624 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -523.306946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.306946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458278 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -148.418 Base-Backbone interact. energy: 2.445 local terms energy: -139.091475 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -519.514798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119052 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.851 local terms energy: -138.267253 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -526.152091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.152091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.802449 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -152.295 Base-Backbone interact. energy: 4.246 local terms energy: -141.816638 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -41.397 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -488.502096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.502096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.126652 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.007 local terms energy: -121.759451 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -38.805 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -618.606807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.606807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.092700 (E_RNA) where: Base-Base interactions energy: -452.879 where: short stacking energy: -180.827 Base-Backbone interact. energy: -0.254 local terms energy: -165.960042 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.668 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -609.670228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.670228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220539 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.166 local terms energy: -167.691831 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -600.229769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.229769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.375650 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.002 local terms energy: -157.365749 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -590.598353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.598353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943640 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.577 local terms energy: -153.336375 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.915 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.524965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639047 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.000 local terms energy: -153.836105 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -538.616648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348993 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.030 local terms energy: -135.733949 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -515.283259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.283259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128568 (E_RNA) where: Base-Base interactions energy: -382.991 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.906 local terms energy: -138.486316 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -522.028331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.962227 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.453 local terms energy: -137.973587 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -40.652 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -522.741073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.741073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525450 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.415 local terms energy: -128.048329 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -506.193630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.193630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433944 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.747 local terms energy: -135.831138 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -614.529201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.529201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863664 (E_RNA) where: Base-Base interactions energy: -447.500 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.001 local terms energy: -167.362696 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.079 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -602.732337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861952 (E_RNA) where: Base-Base interactions energy: -444.821 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.331 local terms energy: -157.709151 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -600.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.053052 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -176.018 Base-Backbone interact. energy: -0.001 local terms energy: -158.256729 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.999 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -590.315181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817176 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.001 local terms energy: -162.081327 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -587.961824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297385 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -149.156149 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -548.463786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695669 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.006 local terms energy: -137.035036 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -522.868657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.868657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883749 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -141.840 Base-Backbone interact. energy: -1.138 local terms energy: -148.773231 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -532.995420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652727 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -149.208 Base-Backbone interact. energy: 0.688 local terms energy: -139.198709 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -522.328538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.328538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525192 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -151.461 Base-Backbone interact. energy: 1.759 local terms energy: -130.237802 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -495.495987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.495987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.951244 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.350 local terms energy: -119.313414 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -612.969950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.969950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.292173 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.279 local terms energy: -167.423117 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -608.826721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085758 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -162.692874 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -52.780 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -592.786200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262782 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.002 local terms energy: -152.313841 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -602.341378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775717 (E_RNA) where: Base-Base interactions energy: -449.344 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.041 local terms energy: -154.130033 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -586.209642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344323 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -146.331517 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -547.955180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376574 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.174 local terms energy: -140.123836 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -536.858985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.858985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402447 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -146.011 Base-Backbone interact. energy: 0.960 local terms energy: -147.477450 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -42.395 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -508.503834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.248374 (E_RNA) where: Base-Base interactions energy: -374.406 where: short stacking energy: -142.877 Base-Backbone interact. energy: 4.330 local terms energy: -139.172783 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -500.375941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.375941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.259758 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -144.631 Base-Backbone interact. energy: 0.593 local terms energy: -117.511116 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -38.537 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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -501.163752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.163752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500791 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -145.588 Base-Backbone interact. energy: 1.066 local terms energy: -109.757771 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -42.181 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -616.977001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.977001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.499535 (E_RNA) where: Base-Base interactions energy: -449.734 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.001 local terms energy: -167.764808 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -50.509 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: 287 Temperature: 0.950000 Total energy: -607.354305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717018 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.002 local terms energy: -169.529811 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -600.182564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520436 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.162076 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.487714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975490 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.000 local terms energy: -158.275901 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.596 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -585.719724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912060 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.000 local terms energy: -162.487162 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -540.685414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842325 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.562 local terms energy: -144.347670 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -544.265410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356103 (E_RNA) where: Base-Base interactions energy: -418.130 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.010 local terms energy: -126.215533 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -519.193919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.193919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853934 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.808 local terms energy: -126.313067 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -38.849 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: 287 Temperature: 1.300000 Total energy: -510.110477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.182022 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.120 local terms energy: -136.606130 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 3.072 (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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -513.374772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.374772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.221378 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -143.226 Base-Backbone interact. energy: 3.559 local terms energy: -130.976085 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -38.750 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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -614.873654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.873654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.261178 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.212 local terms energy: -171.355403 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.978 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -606.247816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.247816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735625 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.124 local terms energy: -162.792892 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.254 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: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.068334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416222 (E_RNA) where: Base-Base interactions energy: -442.410 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.001 local terms energy: -159.004823 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -594.038305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355280 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.002 local terms energy: -147.714999 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -584.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878138 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.007 local terms energy: -158.443366 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.808 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -540.311642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.311642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805719 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -155.208 Base-Backbone interact. energy: 1.678 local terms energy: -138.462108 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -549.040552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566317 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.023 local terms energy: -143.134134 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -43.474 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -512.807999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496617 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -141.635 Base-Backbone interact. energy: 1.566 local terms energy: -124.025047 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -499.251133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.264824 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -133.122 Base-Backbone interact. energy: -1.389 local terms energy: -133.294273 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -41.246 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -505.608161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.608161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.477391 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -142.004 Base-Backbone interact. energy: 4.363 local terms energy: -122.267796 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.235 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -606.682452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.682452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.858169 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.002 local terms energy: -161.406493 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.594 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: 289 Temperature: 0.950000 Total energy: -604.330486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.778691 (E_RNA) where: Base-Base interactions energy: -449.934 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.003 local terms energy: -155.192362 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -596.898667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.898667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017341 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -158.727638 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.034 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -600.557037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064786 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.002 local terms energy: -163.373624 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.945 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -589.507240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829749 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.156 local terms energy: -157.775433 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -567.337409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759913 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.012 local terms energy: -154.505215 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -533.860942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.860942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.558654 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -154.083 Base-Backbone interact. energy: 6.393 local terms energy: -142.458664 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -526.369629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.369629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.699703 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.464 local terms energy: -139.384533 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -509.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.812571 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.395 local terms energy: -124.864597 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -38.121 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: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -511.331894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.331894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295938 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -146.407 Base-Backbone interact. energy: 0.333 local terms energy: -133.162547 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -36.619 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: 290 Temperature: 0.900000 Total energy: -607.122242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.122242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.319101 (E_RNA) where: Base-Base interactions energy: -457.105 where: short stacking energy: -180.197 Base-Backbone interact. energy: -0.587 local terms energy: -149.626577 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.997 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.457898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.792576 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.002 local terms energy: -160.101296 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.030 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -608.676231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.676231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.955249 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.001 local terms energy: -170.305906 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -52.748 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -580.165220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371175 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.044 local terms energy: -133.694036 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -591.185267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591612 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.000 local terms energy: -156.347895 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -567.523012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751625 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.133 local terms energy: -149.503119 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -525.778459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.778459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578687 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -148.814 Base-Backbone interact. energy: 2.861 local terms energy: -142.431490 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.622 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -524.249551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.422212 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -145.595 Base-Backbone interact. energy: 2.009 local terms energy: -134.012565 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -509.140196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.140196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661304 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.327 local terms energy: -131.351462 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 2.521 (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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -488.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978507 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -140.614 Base-Backbone interact. energy: -2.172 local terms energy: -126.015809 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -614.643923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.643923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.185524 (E_RNA) where: Base-Base interactions energy: -450.059 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.000 local terms energy: -165.126268 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.686085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070190 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.002 local terms energy: -162.874069 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -596.188234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.610040 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.041 local terms energy: -158.684761 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -593.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467688 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -162.464409 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -588.972056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421944 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.002 local terms energy: -150.792754 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -534.151960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.151960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368531 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -147.117 Base-Backbone interact. energy: -1.481 local terms energy: -128.228864 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -574.042075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540317 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.001 local terms energy: -142.802879 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.700 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -522.746451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.746451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.215240 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.605 local terms energy: -139.788390 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.548 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -497.951554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.951554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.843088 (E_RNA) where: Base-Base interactions energy: -368.135 where: short stacking energy: -144.679 Base-Backbone interact. energy: 2.392 local terms energy: -134.099876 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -500.584245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.584245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.759028 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -138.558 Base-Backbone interact. energy: 0.784 local terms energy: -125.865709 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -607.786160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897800 (E_RNA) where: Base-Base interactions energy: -453.717 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.083 local terms energy: -154.097448 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -47.786 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -612.430338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.597704 (E_RNA) where: Base-Base interactions energy: -450.799 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.001 local terms energy: -161.797634 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -51.065 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -601.113600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437241 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.175 local terms energy: -161.721927 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -583.515744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743135 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.497 local terms energy: -142.827969 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.986878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046499 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.001 local terms energy: -151.667517 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -538.545705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.545705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515807 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -149.354 Base-Backbone interact. energy: -1.624 local terms energy: -140.670753 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -570.414525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788284 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.008 local terms energy: -148.080453 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -514.147868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912249 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.733 local terms energy: -138.740032 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -516.012286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.012286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865862 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -140.123 Base-Backbone interact. energy: 5.620 local terms energy: -133.819377 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -506.199489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.199489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282501 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -143.134 Base-Backbone interact. energy: 5.207 local terms energy: -127.598278 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -603.570881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753633 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.001 local terms energy: -155.563476 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.349 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -609.138603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.138603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.311256 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.042 local terms energy: -165.869609 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -51.919 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -605.453774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659305 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.280 local terms energy: -164.963446 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -587.193175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.193175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.784870 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -164.942 Base-Backbone interact. energy: 0.233 local terms energy: -158.890961 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.451 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -590.269893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603366 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.000 local terms energy: -151.053556 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -574.299413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584829 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.001 local terms energy: -151.663181 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -523.057137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.057137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.876510 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -150.174 Base-Backbone interact. energy: -1.466 local terms energy: -127.017832 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -39.532 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -517.752853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.870927 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -147.083 Base-Backbone interact. energy: 1.980 local terms energy: -135.314192 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -505.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284700 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -147.503 Base-Backbone interact. energy: 2.103 local terms energy: -125.202544 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.427 (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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -501.980235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.030695 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.994 local terms energy: -119.590498 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 4.050 (S_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: 294 Temperature: 0.900000 Total energy: -615.413629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.413629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.518810 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.122 local terms energy: -165.045931 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -51.076 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -605.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662310 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.004 local terms energy: -162.591965 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.810 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: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -593.043059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840841 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -172.539 Base-Backbone interact. energy: 1.243 local terms energy: -156.143611 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.863 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -592.929539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292778 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.174 local terms energy: -158.761711 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.997 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -584.469638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.028704 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.002 local terms energy: -152.719905 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -48.002 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -590.686909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909181 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.001 local terms energy: -150.719028 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -525.096022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.096022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683938 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.325 local terms energy: -141.203824 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -508.434928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.434928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.082975 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -134.208 Base-Backbone interact. energy: 5.528 local terms energy: -142.936477 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -36.774 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -487.942659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.942659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.162918 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -129.497 Base-Backbone interact. energy: -0.679 local terms energy: -117.614315 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -494.133185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.133185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662983 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -134.642 Base-Backbone interact. energy: 0.370 local terms energy: -129.978730 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.250342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.250342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495781 (E_RNA) where: Base-Base interactions energy: -449.912 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.001 local terms energy: -160.630690 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -595.984687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.475076 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.002 local terms energy: -159.635382 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.496 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: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.384729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749347 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.003 local terms energy: -161.894939 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -587.908498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302719 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.158 local terms energy: -153.657621 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.772 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -591.313045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.313045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475552 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -158.835255 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -579.539881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021508 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -152.639273 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -517.357504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.357504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505050 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -150.943 Base-Backbone interact. energy: 2.429 local terms energy: -132.763568 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.954 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -506.913589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.913589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506063 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -146.250 Base-Backbone interact. energy: 0.572 local terms energy: -124.678827 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -505.339907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.339907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313979 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -140.464 Base-Backbone interact. energy: 1.676 local terms energy: -131.728360 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -39.575 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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -509.826630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.826630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166759 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -143.003 Base-Backbone interact. energy: 1.692 local terms energy: -133.050207 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.285268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.461206 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.002 local terms energy: -160.172427 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.725 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: 296 Temperature: 0.950000 Total energy: -607.556744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706127 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.003 local terms energy: -162.342439 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -606.665060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.665060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815289 (E_RNA) where: Base-Base interactions energy: -449.189 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.239 local terms energy: -157.387403 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.627 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -584.812973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.132789 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.009 local terms energy: -154.426271 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -584.526379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.526379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.727044 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.200 local terms energy: -150.926137 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -581.824183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358557 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.000 local terms energy: -154.482271 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.893 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -524.968937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353384 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -153.008 Base-Backbone interact. energy: 2.519 local terms energy: -133.185172 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -508.988730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.995708 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.675 local terms energy: -126.593589 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 4.007 (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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -490.811308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.810186 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -133.540 Base-Backbone interact. energy: 1.448 local terms energy: -129.632246 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -510.099882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.099882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347711 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -128.796 Base-Backbone interact. energy: 0.892 local terms energy: -138.492274 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -608.946867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.112048 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.002 local terms energy: -160.405530 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.581 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -609.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722814 (E_RNA) where: Base-Base interactions energy: -448.993 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.587 local terms energy: -162.671274 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.515705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739965 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.012 local terms energy: -157.434600 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -582.790637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523733 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -157.619117 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -584.459443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740402 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.242 local terms energy: -148.672144 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -580.381264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.381264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.586684 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.215 local terms energy: -147.008373 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -528.017190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.017190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.122324 (E_RNA) where: Base-Base interactions energy: -393.634 where: short stacking energy: -139.330 Base-Backbone interact. energy: 3.747 local terms energy: -141.697335 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -499.863984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.863984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121158 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -141.855 Base-Backbone interact. energy: 0.129 local terms energy: -127.146683 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -499.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.592747 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -134.993 Base-Backbone interact. energy: -1.168 local terms energy: -123.851118 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -474.272377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.272377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.980600 (E_RNA) where: Base-Base interactions energy: -347.095 where: short stacking energy: -124.171 Base-Backbone interact. energy: 2.262 local terms energy: -130.147056 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -606.971516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.206711 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.587 local terms energy: -163.302560 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.598 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: 298 Temperature: 0.950000 Total energy: -599.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326784 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.002 local terms energy: -160.462234 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -595.995587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.995587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413520 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.003 local terms energy: -152.093686 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -600.337216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891030 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.042 local terms energy: -162.587910 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.767 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -577.324255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637274 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.160 local terms energy: -140.789094 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -568.328647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647154 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.815 local terms energy: -138.878782 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -542.555646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537617 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -152.368 Base-Backbone interact. energy: 0.445 local terms energy: -147.941372 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -520.054880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.704465 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -142.038 Base-Backbone interact. energy: -1.592 local terms energy: -128.268252 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -491.652381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.458974 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -132.637 Base-Backbone interact. energy: -1.110 local terms energy: -134.544215 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -38.995 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -506.143037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.143037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000566 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.722 local terms energy: -135.449779 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.690848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.158571 (E_RNA) where: Base-Base interactions energy: -440.746 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.158 local terms energy: -166.254030 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.519 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: 299 Temperature: 0.950000 Total energy: -601.643983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801767 (E_RNA) where: Base-Base interactions energy: -446.373 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.042 local terms energy: -156.257178 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.351060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848996 (E_RNA) where: Base-Base interactions energy: -447.545 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.291 local terms energy: -149.936836 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -586.639172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243669 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.000 local terms energy: -153.758885 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.114 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -587.669897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112503 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.003 local terms energy: -160.020397 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -576.943287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356970 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.577 local terms energy: -153.178837 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.974 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -502.174264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.174264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.241180 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.361 local terms energy: -129.283142 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -505.054105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.054105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.633136 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -142.969 Base-Backbone interact. energy: 0.824 local terms energy: -121.883365 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 1.579 (S_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: 299 Temperature: 1.300000 Total energy: -508.538315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.538315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.518523 (E_RNA) where: Base-Base interactions energy: -379.711 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.385 local terms energy: -129.422456 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -38.945 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -481.420284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605953 (E_RNA) where: Base-Base interactions energy: -348.423 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.530 local terms energy: -134.653185 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.960735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507169 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.003 local terms energy: -161.546595 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.654 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -603.132167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.132167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446597 (E_RNA) where: Base-Base interactions energy: -441.687 where: short stacking energy: -177.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.758758 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -593.461029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740457 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.375 local terms energy: -154.253026 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -583.298968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.298968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751815 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.041 local terms energy: -153.318578 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -594.334013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973350 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -151.862484 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.131 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -590.606017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221401 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.001 local terms energy: -151.608722 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -500.098473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.098473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081636 (E_RNA) where: Base-Base interactions energy: -378.464 where: short stacking energy: -138.558 Base-Backbone interact. energy: -1.197 local terms energy: -121.634833 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -505.743204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.743204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139910 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -141.689 Base-Backbone interact. energy: 1.830 local terms energy: -121.069359 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -474.133827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.133827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592100 (E_RNA) where: Base-Base interactions energy: -343.382 where: short stacking energy: -127.836 Base-Backbone interact. energy: 0.265 local terms energy: -134.475488 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 3.458 (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: 300 Temperature: 1.350000 Total energy: -527.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.538367 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -146.034 Base-Backbone interact. energy: 1.082 local terms energy: -136.307632 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -620.796460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.796460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.966120 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.003 local terms energy: -170.600360 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -52.350 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.312711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.312711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490379 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.575 local terms energy: -158.806787 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -595.198446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031549 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.001 local terms energy: -158.890067 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.623 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: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -584.473602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770114 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.005 local terms energy: -155.182378 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -578.309570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470787 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.002 local terms energy: -139.130895 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -573.590052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854770 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.002 local terms energy: -155.599086 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -531.722322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.155333 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.102 local terms energy: -140.049638 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -497.153311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.153311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884637 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.224 local terms energy: -113.341957 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -494.792016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554891 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -136.728 Base-Backbone interact. energy: 3.227 local terms energy: -131.270758 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -37.695 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -498.256329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.256329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963592 (E_RNA) where: Base-Base interactions energy: -373.238 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.907 local terms energy: -125.818507 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -39.725 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -614.717152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.717152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.360146 (E_RNA) where: Base-Base interactions energy: -454.967 where: short stacking energy: -178.511 Base-Backbone interact. energy: -0.004 local terms energy: -160.388982 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.148 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -601.828525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382792 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.169 local terms energy: -160.090732 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -600.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276772 (E_RNA) where: Base-Base interactions energy: -440.424 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.001 local terms energy: -159.851531 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -586.797078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968679 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.169 local terms energy: -149.447886 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.680 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.592342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.990022 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.322792 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -561.518392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.518392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810340 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.000 local terms energy: -143.464947 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -521.581034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.581034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534801 (E_RNA) where: Base-Base interactions energy: -388.096 where: short stacking energy: -140.423 Base-Backbone interact. energy: 0.837 local terms energy: -136.275494 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.954 (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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -525.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205436 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.848 local terms energy: -138.939050 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -521.937377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.937377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.392803 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -151.384 Base-Backbone interact. energy: 5.028 local terms energy: -137.016098 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -502.695767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.695767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895786 (E_RNA) where: Base-Base interactions energy: -366.816 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.078 local terms energy: -137.001612 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -603.519515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970642 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.576 local terms energy: -166.270639 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -609.591936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.591936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.835111 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -168.400649 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.964865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.964865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062917 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.280 local terms energy: -158.797904 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -591.439887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.439887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587233 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.004 local terms energy: -152.732379 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -584.271450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880428 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -147.601060 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -561.917508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286364 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.734 local terms energy: -141.718329 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -522.478801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.983140 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -146.873 Base-Backbone interact. energy: -1.388 local terms energy: -124.907423 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -526.098821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.465002 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -147.508 Base-Backbone interact. energy: 0.150 local terms energy: -130.623244 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -500.317503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.317503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720353 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -136.504 Base-Backbone interact. energy: 0.986 local terms energy: -133.898241 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 1.403 (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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -514.141008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.141008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478671 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -140.887 Base-Backbone interact. energy: 2.664 local terms energy: -138.473957 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -617.025852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.025852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.103044 (E_RNA) where: Base-Base interactions energy: -455.707 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.445 local terms energy: -160.951240 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.124 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -605.603932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.603932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202041 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.000 local terms energy: -163.814424 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.787 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -589.523937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104564 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.000 local terms energy: -153.319230 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -47.786 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.380277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718975 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -156.401720 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -570.410927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768316 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.007 local terms energy: -149.307197 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -587.707791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526807 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.607 local terms energy: -154.708044 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.338442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.338442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757646 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -142.859 Base-Backbone interact. energy: 3.774 local terms energy: -137.933080 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -522.675923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.675923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.564821 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -145.513 Base-Backbone interact. energy: 0.759 local terms energy: -145.814875 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -38.848 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -496.285439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.504614 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -129.544 Base-Backbone interact. energy: 0.020 local terms energy: -141.629794 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -488.619422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.619422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.807078 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -140.359 Base-Backbone interact. energy: 0.075 local terms energy: -119.415507 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -38.171 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.784019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.968541 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.882904 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.838 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -608.118881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.118881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357907 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.041 local terms energy: -163.051042 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -598.738166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009273 (E_RNA) where: Base-Base interactions energy: -450.130 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.001 local terms energy: -148.878278 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.617 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -592.830345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729658 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.001 local terms energy: -157.020267 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.899 (S_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: 305 Temperature: 1.100000 Total energy: -576.054332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436661 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.024 local terms energy: -151.593000 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -570.700469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024458 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.003 local terms energy: -150.646233 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.670 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -530.545393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.545393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249403 (E_RNA) where: Base-Base interactions energy: -402.630 where: short stacking energy: -155.508 Base-Backbone interact. energy: 0.014 local terms energy: -128.634050 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -503.969671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400572 (E_RNA) where: Base-Base interactions energy: -373.613 where: short stacking energy: -131.653 Base-Backbone interact. energy: -1.110 local terms energy: -130.677983 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -38.731 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -507.157008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.157008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.422042 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -144.296 Base-Backbone interact. energy: 3.335 local terms energy: -129.015122 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 1.265 (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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -477.771598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.252952 (E_RNA) where: Base-Base interactions energy: -356.462 where: short stacking energy: -133.193 Base-Backbone interact. energy: 0.362 local terms energy: -123.153284 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.481 (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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -616.995494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.995494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032666 (E_RNA) where: Base-Base interactions energy: -455.990 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.042541 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.420 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.450458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.762374 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.405 local terms energy: -156.561100 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -606.089085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719587 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.004 local terms energy: -161.701593 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -593.306159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767081 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -154.641645 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.390 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -575.231297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696243 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.000 local terms energy: -141.712747 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -47.008 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -559.746796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324132 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.007 local terms energy: -148.035695 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -518.782671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.782671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103485 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -145.508 Base-Backbone interact. energy: 0.790 local terms energy: -129.004418 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -509.988393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.049025 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -140.013 Base-Backbone interact. energy: -1.964 local terms energy: -126.603729 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -507.160910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.160910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594844 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.749 local terms energy: -135.890613 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.453 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -490.475760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.475760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.422978 (E_RNA) where: Base-Base interactions energy: -362.367 where: short stacking energy: -137.276 Base-Backbone interact. energy: 0.336 local terms energy: -129.391893 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.471 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: 307 Temperature: 0.900000 Total energy: -618.298997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.298997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.585291 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.002 local terms energy: -167.353985 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.269672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417983 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.003 local terms energy: -155.405678 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.670 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.532067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248054 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -177.042 Base-Backbone interact. energy: -0.001 local terms energy: -149.716904 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -46.342 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.384404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063299 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.000 local terms energy: -155.007157 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -598.931528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994383 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.003 local terms energy: -165.210160 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -580.535690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028789 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.003 local terms energy: -152.152155 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -528.604897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.604897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458503 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -148.112 Base-Backbone interact. energy: 1.169 local terms energy: -134.403152 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -520.342278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654706 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -139.548 Base-Backbone interact. energy: 0.801 local terms energy: -138.474429 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -484.753162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.443551 (E_RNA) where: Base-Base interactions energy: -361.961 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.291 local terms energy: -126.960609 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -491.587049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.587049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.155087 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.129 local terms energy: -120.051080 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -614.141710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.141710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.249435 (E_RNA) where: Base-Base interactions energy: -443.120 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.001 local terms energy: -171.127829 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -609.108734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.108734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545637 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.000 local terms energy: -163.485174 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.798 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -589.391692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816939 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.180 local terms energy: -151.348964 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -589.788444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871032 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.004 local terms energy: -154.950894 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -582.105995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285314 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.057 local terms energy: -152.985268 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -583.818871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980112 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.124 local terms energy: -157.626775 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -502.560605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.560605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.538052 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -139.941 Base-Backbone interact. energy: 0.166 local terms energy: -122.763509 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -524.696400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091582 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.739 local terms energy: -131.494431 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -496.469229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.469229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346369 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -129.828 Base-Backbone interact. energy: 0.922 local terms energy: -120.813085 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -37.180 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: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -485.577597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.334915 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.448 local terms energy: -114.158080 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -35.690 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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.049110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.528431 (E_RNA) where: Base-Base interactions energy: -447.628 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.518 local terms energy: -162.382942 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -604.099810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272165 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.188 local terms energy: -160.271987 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -592.711380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983686 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.000 local terms energy: -154.920499 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -586.620508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842545 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.002 local terms energy: -144.988683 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.059370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575390 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.122 local terms energy: -158.830530 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.635 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -589.109702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674693 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.123 local terms energy: -155.500902 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.049 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: 309 Temperature: 1.200000 Total energy: -518.955139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.955139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888279 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.578 local terms energy: -132.199623 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -525.081906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113096 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -146.592 Base-Backbone interact. energy: 1.447 local terms energy: -143.991348 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -42.209 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -528.027741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.027741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.072861 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -144.593 Base-Backbone interact. energy: 1.264 local terms energy: -147.468452 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -498.847367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.847367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.410010 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -141.104 Base-Backbone interact. energy: 1.362 local terms energy: -123.086028 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 8.563 (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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -612.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.095049 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -176.507 Base-Backbone interact. energy: -0.001 local terms energy: -172.044921 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.886655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.886655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329209 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.888981 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -592.305673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.393871 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -176.011 Base-Backbone interact. energy: -0.013 local terms energy: -147.481932 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.057 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -587.975076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218026 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.011 local terms energy: -150.379873 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -579.491648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001812 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.214 local terms energy: -139.484788 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -49.887 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -580.242383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458094 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.002 local terms energy: -143.754458 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -539.198602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.572359 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -153.982 Base-Backbone interact. energy: 0.132 local terms energy: -129.885866 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -523.688857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133596 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.651 local terms energy: -128.049809 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -507.005809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.005809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.687838 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.176 local terms energy: -123.345897 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -506.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.014974 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -139.495 Base-Backbone interact. energy: 4.562 local terms energy: -134.054379 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -38.398 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -606.175952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.175952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336333 (E_RNA) where: Base-Base interactions energy: -446.636 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.292 local terms energy: -159.408174 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -596.095770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261757 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.000 local terms energy: -157.534216 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -599.917194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209625 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.000 local terms energy: -159.140941 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.268 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -585.247199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573949 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.001 local terms energy: -151.026776 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113456 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.023 local terms energy: -154.490465 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -46.760 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: 311 Temperature: 1.150000 Total energy: -540.812407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.947638 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.618 local terms energy: -133.316531 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -578.691798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465569 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.123 local terms energy: -142.103869 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -51.384 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -512.756332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.888990 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -140.776 Base-Backbone interact. energy: 0.861 local terms energy: -119.422167 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -509.369940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.486131 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -141.699 Base-Backbone interact. energy: 4.135 local terms energy: -129.170954 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -35.740 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -476.071921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.071921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.489153 (E_RNA) where: Base-Base interactions energy: -355.889 where: short stacking energy: -131.575 Base-Backbone interact. energy: -0.240 local terms energy: -121.360639 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.417 (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: 312 Temperature: 0.900000 Total energy: -611.401538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.401538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.513667 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.001 local terms energy: -161.021275 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -598.075601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238020 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.575 local terms energy: -159.554859 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.918018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367114 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.002 local terms energy: -150.655905 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -601.130331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.130331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401298 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -159.060465 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -539.450984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042825 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -152.376 Base-Backbone interact. energy: 1.336 local terms energy: -145.008299 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -41.900 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: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -574.943146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198997 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.001 local terms energy: -137.727865 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -580.437520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875375 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.603 local terms energy: -152.755976 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.080 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -516.372321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.372321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.292667 (E_RNA) where: Base-Base interactions energy: -386.089 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.112 local terms energy: -132.091901 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -486.277604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.277604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.263392 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -130.334 Base-Backbone interact. energy: -0.787 local terms energy: -126.051099 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 1.986 (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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -487.070811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.070811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.172567 (E_RNA) where: Base-Base interactions energy: -371.885 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.107 local terms energy: -119.180021 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -621.310034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.310034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.800456 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -176.541 Base-Backbone interact. energy: -0.002 local terms energy: -169.503264 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -51.262 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -603.037490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126673 (E_RNA) where: Base-Base interactions energy: -449.816 where: short stacking energy: -176.754 Base-Backbone interact. energy: -0.122 local terms energy: -153.188229 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.359 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -590.062411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572170 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.004 local terms energy: -150.944708 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.171 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -592.079952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313710 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.002 local terms energy: -156.300707 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.302 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -543.490903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.894299 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.029 local terms energy: -148.356280 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -572.587076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700310 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.162 local terms energy: -154.954032 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -563.185765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413587 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.012 local terms energy: -139.495009 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -509.695675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.128950 (E_RNA) where: Base-Base interactions energy: -392.236 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.072 local terms energy: -117.821421 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -498.245420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.245420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.323199 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -143.360 Base-Backbone interact. energy: 0.646 local terms energy: -123.704717 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 6.078 (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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -489.580696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.580696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428417 (E_RNA) where: Base-Base interactions energy: -372.211 where: short stacking energy: -143.538 Base-Backbone interact. energy: 0.520 local terms energy: -119.737173 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -609.321153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.321153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417446 (E_RNA) where: Base-Base interactions energy: -447.743 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.000 local terms energy: -162.033427 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -604.512091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028003 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.170 local terms energy: -169.790678 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -600.453306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702577 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.001 local terms energy: -160.932436 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -589.136997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476132 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.157 local terms energy: -160.739872 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -579.688277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889977 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.086 local terms energy: -148.783115 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -534.372532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.372532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564415 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -149.271 Base-Backbone interact. energy: 0.085 local terms energy: -130.755561 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -541.105040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.725215 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.553 local terms energy: -144.981924 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -40.726 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -563.008139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.008139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.100889 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.163 local terms energy: -141.156365 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -492.481740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.954689 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.693 local terms energy: -129.698507 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -504.122662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.122662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.204861 (E_RNA) where: Base-Base interactions energy: -376.455 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.403 local terms energy: -131.346590 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -37.847 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -616.403842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.403842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.599137 (E_RNA) where: Base-Base interactions energy: -448.754 where: short stacking energy: -177.660 Base-Backbone interact. energy: -0.617 local terms energy: -167.227734 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -51.096 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -607.924104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.024668 (E_RNA) where: Base-Base interactions energy: -447.906 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.950 local terms energy: -159.168002 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -596.013063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093512 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.013 local terms energy: -155.979100 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -587.444406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738506 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.333 local terms energy: -164.854197 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.021 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.693803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986928 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.002 local terms energy: -144.917061 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.776 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -545.423208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.423208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855239 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -158.444 Base-Backbone interact. energy: 0.699 local terms energy: -136.903567 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -43.429 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -535.369440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125260 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.082 local terms energy: -126.146312 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -558.445133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286362 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.331 local terms energy: -145.342851 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -50.033 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: 315 Temperature: 1.300000 Total energy: -491.332388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.332388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.158374 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.330 local terms energy: -120.072554 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -505.828715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.828715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.430076 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -141.451 Base-Backbone interact. energy: -1.283 local terms energy: -122.778346 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -620.656178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.656178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.147848 (E_RNA) where: Base-Base interactions energy: -450.356 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.001 local terms energy: -170.790788 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.140 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -609.250710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.250710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433746 (E_RNA) where: Base-Base interactions energy: -448.872 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.122 local terms energy: -160.439120 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -601.726940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770009 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.002 local terms energy: -159.593374 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.993 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -598.373890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812247 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.041 local terms energy: -160.763090 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -580.392928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814677 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.000 local terms energy: -147.433301 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -546.042907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.042907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112337 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -159.578 Base-Backbone interact. energy: 1.031 local terms energy: -133.941754 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -42.823 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -575.312471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.312471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702577 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.004 local terms energy: -152.361900 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.358 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: 316 Temperature: 1.250000 Total energy: -520.454961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707639 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -153.393 Base-Backbone interact. energy: 2.252 local terms energy: -131.275349 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -500.656089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088170 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -142.727 Base-Backbone interact. energy: 0.347 local terms energy: -127.628914 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -492.113956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.113956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.686473 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -134.666 Base-Backbone interact. energy: 1.311 local terms energy: -126.105789 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -607.131656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.131656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299044 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.240 local terms energy: -166.797398 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -598.395869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.521265 (E_RNA) where: Base-Base interactions energy: -447.304 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.212 local terms energy: -151.005833 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.739 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: 317 Temperature: 1.000000 Total energy: -596.290999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566972 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.001 local terms energy: -152.888662 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.784 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: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -605.806768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.806768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026417 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.413 local terms energy: -162.489994 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -573.698962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224566 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -147.418257 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -569.632306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162256 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.002 local terms energy: -149.260933 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -541.153461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489772 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.164 local terms energy: -141.010144 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -519.404481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.404481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695664 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.376 local terms energy: -127.896479 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -521.973204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.973204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541850 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -147.654 Base-Backbone interact. energy: 0.036 local terms energy: -125.892470 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -44.042 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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -493.060704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.749260 (E_RNA) where: Base-Base interactions energy: -373.288 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.735 local terms energy: -120.726547 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.657500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896725 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.003 local terms energy: -162.462631 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.708810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967344 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -175.930 Base-Backbone interact. energy: 0.298 local terms energy: -161.369014 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.219 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -602.443904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780757 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.041 local terms energy: -161.933233 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.926420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680990 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.394 local terms energy: -156.938120 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -584.851319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834235 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.000 local terms energy: -156.391706 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -568.545112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872689 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.269 local terms energy: -156.175288 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -548.283540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.283540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.965872 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.011 local terms energy: -135.584485 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -527.799651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.799651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.862648 (E_RNA) where: Base-Base interactions energy: -389.950 where: short stacking energy: -148.617 Base-Backbone interact. energy: 0.684 local terms energy: -141.817484 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -533.541618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.770574 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -151.054 Base-Backbone interact. energy: 0.927 local terms energy: -133.948614 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -489.348572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.348572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.845322 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.237 local terms energy: -123.302852 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.248861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.560560 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.011 local terms energy: -155.434249 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.389 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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -605.645694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230060 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.002 local terms energy: -162.883344 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.167 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -602.033043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465026 (E_RNA) where: Base-Base interactions energy: -449.270 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.253 local terms energy: -152.942519 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -591.110461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380980 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.000 local terms energy: -164.849107 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -582.999366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055181 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.002 local terms energy: -142.210658 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -566.700115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900635 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.003 local terms energy: -140.445621 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -537.814026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.449017 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -151.975 Base-Backbone interact. energy: 0.569 local terms energy: -138.627819 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -519.734050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.734050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.221938 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -144.668 Base-Backbone interact. energy: -2.171 local terms energy: -129.084615 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -511.732869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.732869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.373465 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.068 local terms energy: -129.669389 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -499.204544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.204544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.856717 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -139.394 Base-Backbone interact. energy: 0.796 local terms energy: -127.839173 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 2.652 (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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.316780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.316780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.469014 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.042 local terms energy: -168.962371 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.872 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -603.923537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060394 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.042 local terms energy: -161.340146 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.591682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061433 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.004 local terms energy: -156.812671 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -580.576057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940661 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.452 local terms energy: -154.434024 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -598.714727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.714727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956239 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.021 local terms energy: -160.021400 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.556 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -564.609205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116981 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -138.113578 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -533.141332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704824 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -153.597 Base-Backbone interact. energy: 0.098 local terms energy: -143.399834 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -511.034948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.034948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451581 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -138.166 Base-Backbone interact. energy: 4.621 local terms energy: -141.578169 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -507.757760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.757760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482712 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -147.453 Base-Backbone interact. energy: 2.950 local terms energy: -130.625005 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -503.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353409 (E_RNA) where: Base-Base interactions energy: -382.890 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.113 local terms energy: -121.349595 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -614.903772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.903772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.059886 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.000 local terms energy: -168.074863 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -606.759028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897366 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.001 local terms energy: -170.549644 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -594.257022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496138 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.001 local terms energy: -165.038063 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.178 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: 321 Temperature: 1.050000 Total energy: -599.480154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620591 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.126 local terms energy: -161.484903 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.142 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -586.181567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871219 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.003 local terms energy: -144.753078 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -543.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.626631 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -151.561 Base-Backbone interact. energy: 0.990 local terms energy: -138.017520 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -41.227 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -568.895541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078992 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.051 local terms energy: -145.292547 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -504.640984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.640984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.409018 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -140.961 Base-Backbone interact. energy: 1.034 local terms energy: -127.996271 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -38.472 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -492.706284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.712994 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -142.389 Base-Backbone interact. energy: -1.674 local terms energy: -118.214861 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -506.452365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.604243 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -156.316 Base-Backbone interact. energy: 1.169 local terms energy: -111.693719 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -622.561550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.561550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.723467 (E_RNA) where: Base-Base interactions energy: -459.618 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.124 local terms energy: -162.981263 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -604.241271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.930967 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.000 local terms energy: -164.293808 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.011 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.126357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377816 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -162.563523 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -591.810869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.810869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873072 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.000 local terms energy: -162.150767 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -576.334200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.334200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947332 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.109 local terms energy: -145.312273 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -552.003285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.562052 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -153.958 Base-Backbone interact. energy: 0.675 local terms energy: -142.354216 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -572.476370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757017 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.047 local terms energy: -142.494830 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -49.473 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -489.018546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.018546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.380150 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -140.727 Base-Backbone interact. energy: 1.193 local terms energy: -119.364567 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 4.362 (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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -512.244613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.244613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.866392 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -137.793 Base-Backbone interact. energy: 0.313 local terms energy: -130.270881 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -39.304 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -476.175701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.565999 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -129.974 Base-Backbone interact. energy: 2.386 local terms energy: -122.179223 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -609.915813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.915813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.139585 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -176.665 Base-Backbone interact. energy: -0.122 local terms energy: -164.385403 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.803 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -604.302899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774153 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.788 local terms energy: -167.119762 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -600.437508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.714103 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.007 local terms energy: -160.688836 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.853212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782849 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.005 local terms energy: -159.576907 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.653289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959174 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.002 local terms energy: -156.075993 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.316 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -572.935296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406125 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.009 local terms energy: -156.090752 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -529.565452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.125401 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.081 local terms energy: -129.214309 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -521.913682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371548 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.127 local terms energy: -127.173283 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -40.169 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -504.236827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.236827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.357354 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -151.596 Base-Backbone interact. energy: 1.232 local terms energy: -123.001743 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -37.722 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -497.600274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.624230 (E_RNA) where: Base-Base interactions energy: -372.349 where: short stacking energy: -144.291 Base-Backbone interact. energy: 1.806 local terms energy: -130.479141 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.915374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.915374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.102814 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -175.752 Base-Backbone interact. energy: -0.003 local terms energy: -170.989005 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387562 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -163.493579 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.986 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.142507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188351 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.001 local terms energy: -150.048289 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.158385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423479 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.001 local terms energy: -162.960812 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -591.777298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017863 (E_RNA) where: Base-Base interactions energy: -446.322 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.002 local terms energy: -145.693889 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.499275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793322 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.281 local terms energy: -142.422762 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -522.901850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.901850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.044306 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.050 local terms energy: -129.174206 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -523.383510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.732096 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.297 local terms energy: -128.488376 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -38.907 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: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -516.554357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.554357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.164871 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.967 local terms energy: -135.633794 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -492.721532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.721532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103279 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -133.338 Base-Backbone interact. energy: 2.276 local terms energy: -127.012749 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -31.548 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -619.387255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.387255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.517364 (E_RNA) where: Base-Base interactions energy: -448.803 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.211 local terms energy: -170.503006 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -603.676903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.847297 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.041 local terms energy: -161.775821 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -583.647833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096068 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.003 local terms energy: -153.205458 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -593.332914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.332914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655599 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.010 local terms energy: -147.319526 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -583.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639939 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.580 local terms energy: -145.587373 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -562.716399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.716399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127405 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.004 local terms energy: -137.732820 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -45.661 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -530.624437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.390905 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -151.063 Base-Backbone interact. energy: 1.145 local terms energy: -130.461958 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -512.160681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.160681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.889152 (E_RNA) where: Base-Base interactions energy: -377.499 where: short stacking energy: -145.588 Base-Backbone interact. energy: -1.494 local terms energy: -136.896856 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -501.747864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.747864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586409 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.030 local terms energy: -120.431362 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -40.427 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -486.553352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.553352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.190215 (E_RNA) where: Base-Base interactions energy: -369.636 where: short stacking energy: -132.863 Base-Backbone interact. energy: -1.125 local terms energy: -119.429874 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.307 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -610.732505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.732505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.308792 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.000 local terms energy: -167.086404 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -52.427 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -609.186913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.186913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663580 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -182.784 Base-Backbone interact. energy: -0.001 local terms energy: -163.988153 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -606.802809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393752 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.174 local terms energy: -160.626163 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -586.745124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867045 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.001 local terms energy: -143.798085 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -591.722838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060507 (E_RNA) where: Base-Base interactions energy: -446.442 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.019 local terms energy: -145.598781 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.772388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418712 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.001 local terms energy: -146.980092 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.941 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -518.031625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156175 (E_RNA) where: Base-Base interactions energy: -381.815 where: short stacking energy: -145.448 Base-Backbone interact. energy: 0.053 local terms energy: -141.171132 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -531.284403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.284403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678548 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.146 local terms energy: -139.088727 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -511.378444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.378444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.989594 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -139.884 Base-Backbone interact. energy: 0.200 local terms energy: -137.629074 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -39.733 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -493.726574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.726574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378583 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.138 local terms energy: -116.200647 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.919518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.364641 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -171.331360 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.626 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: 327 Temperature: 0.950000 Total energy: -603.604913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.604913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709198 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.000 local terms energy: -162.690706 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -589.694581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.694581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875343 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.477 local terms energy: -155.744905 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -579.997064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879768 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.001 local terms energy: -158.131398 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -573.831076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076262 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.010 local terms energy: -149.601175 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -565.259021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814321 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -161.048 Base-Backbone interact. energy: 0.080 local terms energy: -141.228167 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -517.201700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.201700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585304 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.582 local terms energy: -133.595812 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -520.254961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.919470 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -149.535 Base-Backbone interact. energy: 1.759 local terms energy: -129.727940 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -40.378 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -516.248929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.248929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.796959 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.202 local terms energy: -139.998635 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.298 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -486.276492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.276492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.417580 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -124.933 Base-Backbone interact. energy: 0.816 local terms energy: -126.368138 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.500 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.377165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.069520 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.001 local terms energy: -166.924598 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -49.216 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -612.777393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.777393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017985 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -177.555 Base-Backbone interact. energy: -0.000 local terms energy: -164.256679 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.283 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -602.595275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.781518 (E_RNA) where: Base-Base interactions energy: -446.658 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.243 local terms energy: -155.880526 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -581.801265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297060 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.737 local terms energy: -158.113576 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -46.729 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: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -578.580102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.702991 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.404 local terms energy: -145.395290 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -566.457602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337539 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.020 local terms energy: -146.863794 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -516.811778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.811778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.237073 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.041 local terms energy: -122.900759 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -523.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143436 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -143.143 Base-Backbone interact. energy: 1.809 local terms energy: -134.594874 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -511.389537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.082003 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.386 local terms energy: -136.609634 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -490.017693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.017693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.058574 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -137.756 Base-Backbone interact. energy: 1.581 local terms energy: -128.219743 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 4.041 (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: 329 Temperature: 0.900000 Total energy: -610.385622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616295 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.041 local terms energy: -166.621746 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -52.393 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -611.245687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.245687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934316 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.576 local terms energy: -163.883003 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -602.043826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241972 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.001 local terms energy: -163.780052 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -587.781809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011256 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.000 local terms energy: -161.762605 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -583.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485985 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.002 local terms energy: -151.092892 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -578.601433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077115 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -158.430 Base-Backbone interact. energy: -1.013 local terms energy: -157.987009 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -523.641294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143897 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.022 local terms energy: -129.475710 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -533.131055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.131055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735505 (E_RNA) where: Base-Base interactions energy: -394.320 where: short stacking energy: -141.522 Base-Backbone interact. energy: 0.561 local terms energy: -139.977017 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -515.043762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.043762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.266684 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -148.920 Base-Backbone interact. energy: 0.778 local terms energy: -132.780671 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -482.278875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.177585 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -142.470 Base-Backbone interact. energy: 1.527 local terms energy: -118.635211 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -611.864054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.209400 (E_RNA) where: Base-Base interactions energy: -450.302 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.023 local terms energy: -161.883689 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.738389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854949 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.000 local terms energy: -157.288970 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -606.539832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.539832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.801504 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.002 local terms energy: -159.762571 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -587.301605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403100 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.197 local terms energy: -148.738017 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -582.048091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545797 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.002 local terms energy: -156.910032 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -570.841595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356286 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.011 local terms energy: -147.846064 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -529.030016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.030016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.661741 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.060 local terms energy: -127.208075 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -518.148516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.375441 (E_RNA) where: Base-Base interactions energy: -371.094 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.017 local terms energy: -148.688502 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -512.936923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.936923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.043282 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -138.753 Base-Backbone interact. energy: 2.844 local terms energy: -139.605438 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -42.282 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -491.460530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.853321 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -137.743 Base-Backbone interact. energy: 1.224 local terms energy: -117.984966 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -37.821 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -612.416057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.416057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710148 (E_RNA) where: Base-Base interactions energy: -452.410 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.002 local terms energy: -160.298402 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.988504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.988504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059858 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.001 local terms energy: -165.704626 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -596.119418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200795 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.001 local terms energy: -161.485420 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -586.710108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.710108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863593 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.239 local terms energy: -158.502577 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.082 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: 331 Temperature: 1.100000 Total energy: -581.541452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908277 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -155.908766 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -575.229751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.596311 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.005 local terms energy: -138.744282 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -521.817464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.817464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892872 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.443 local terms energy: -134.701937 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -529.148088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.148088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474385 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -142.126 Base-Backbone interact. energy: 1.501 local terms energy: -136.789727 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -516.954673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.954673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.428723 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.094 local terms energy: -126.552072 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -501.098305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096541 (E_RNA) where: Base-Base interactions energy: -380.880 where: short stacking energy: -144.853 Base-Backbone interact. energy: -2.547 local terms energy: -119.670273 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -617.367758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.367758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.608059 (E_RNA) where: Base-Base interactions energy: -446.160 where: short stacking energy: -178.087 Base-Backbone interact. energy: -0.004 local terms energy: -171.444165 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -605.094453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.094453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474550 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.000 local terms energy: -162.512774 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -604.584349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872934 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -168.465103 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -591.274846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707749 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.122 local terms energy: -158.900572 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -593.435478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906966 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.591 local terms energy: -153.226096 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.831026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913880 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -139.773807 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -535.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216296 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -146.573 Base-Backbone interact. energy: -2.425 local terms energy: -129.364094 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -522.877429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.887945 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.262 local terms energy: -142.623414 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -540.128007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445548 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.016 local terms energy: -140.820364 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -44.420 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -486.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.237493 (E_RNA) where: Base-Base interactions energy: -378.953 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.897 local terms energy: -109.388215 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -615.746127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.746127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980579 (E_RNA) where: Base-Base interactions energy: -446.599 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.004 local terms energy: -169.377475 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.574 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.632447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.632447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.778181 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -173.629 Base-Backbone interact. energy: -0.082 local terms energy: -162.896411 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -605.169957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847318 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.000 local terms energy: -174.493993 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -53.078 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.729682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394918 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.212 local terms energy: -153.750501 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -46.598 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -585.773660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.148998 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.018 local terms energy: -157.611169 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.453 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -516.781196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.100196 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.532 local terms energy: -137.908417 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -566.742292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118285 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.061 local terms energy: -145.446246 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -533.081425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780946 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -149.737 Base-Backbone interact. energy: 1.468 local terms energy: -144.082674 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -42.220 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -515.482118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.482118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.722290 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.026 local terms energy: -125.993068 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -500.463611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.463611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795358 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.890 local terms energy: -129.843287 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -616.304427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.304427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.455661 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.593 local terms energy: -170.062371 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -609.557694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.557694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.820250 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.411 local terms energy: -167.396815 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.844 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -596.180817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531698 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.000 local terms energy: -154.873327 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -586.494244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609144 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.004 local terms energy: -156.728286 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.010 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -584.940293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388614 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.043 local terms energy: -161.438980 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -534.362114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.674089 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.678 local terms energy: -134.376692 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -565.786044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988132 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.492 local terms energy: -139.967925 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -527.343041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.882710 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.043 local terms energy: -133.737897 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -495.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.282575 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -140.567 Base-Backbone interact. energy: 0.463 local terms energy: -121.380429 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -508.075237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644834 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -137.213 Base-Backbone interact. energy: 0.374 local terms energy: -132.177361 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -617.525498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.525498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.003000 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.000 local terms energy: -175.952894 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -612.416239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.416239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568866 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.002 local terms energy: -167.753784 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -602.094635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429266 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.001 local terms energy: -158.079528 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -50.466 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -587.602009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726921 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.012949 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.798 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.064883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253424 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.280 local terms energy: -151.858891 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -571.356494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629506 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.003 local terms energy: -146.660477 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -530.177928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.177928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595903 (E_RNA) where: Base-Base interactions energy: -398.470 where: short stacking energy: -150.790 Base-Backbone interact. energy: 1.373 local terms energy: -133.498317 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.792 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -538.578212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392109 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -149.084 Base-Backbone interact. energy: 3.148 local terms energy: -134.561429 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -489.433144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.433144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.224057 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -128.427 Base-Backbone interact. energy: 0.994 local terms energy: -120.909281 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -35.061 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -506.328281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.328281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891372 (E_RNA) where: Base-Base interactions energy: -389.975 where: short stacking energy: -145.074 Base-Backbone interact. energy: 1.060 local terms energy: -121.977104 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 4.563 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -614.938554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.938554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382945 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.001 local terms energy: -167.723093 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.711 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -615.742149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948132 (E_RNA) where: Base-Base interactions energy: -447.988 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.001 local terms energy: -167.958966 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.561 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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.966790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.966790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602635 (E_RNA) where: Base-Base interactions energy: -443.916 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.001 local terms energy: -157.686041 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -51.180 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -587.420014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.223640 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.001 local terms energy: -156.345476 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -590.506526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902034 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.003 local terms energy: -159.026593 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -574.441170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150555 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.167 local terms energy: -148.327161 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -540.853656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.853656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.329663 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.227 local terms energy: -145.249085 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.397 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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -532.157580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780550 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -142.623 Base-Backbone interact. energy: 3.091 local terms energy: -143.632760 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -38.520 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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -500.342234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.342234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.896157 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.103 local terms energy: -117.881403 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -480.793511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.514453 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -130.969 Base-Backbone interact. energy: -0.926 local terms energy: -117.377780 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.732 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: 337 Temperature: 0.900000 Total energy: -613.013855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.242875 (E_RNA) where: Base-Base interactions energy: -452.062 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.043 local terms energy: -161.138346 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.853 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -610.103183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.103183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351078 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.252 local terms energy: -164.200962 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -51.753 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: 337 Temperature: 1.000000 Total energy: -617.249583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.249583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.615631 (E_RNA) where: Base-Base interactions energy: -454.264 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.041 local terms energy: -163.310857 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -50.930 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.035468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.035468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894449 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -173.923 Base-Backbone interact. energy: 0.091 local terms energy: -158.026219 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -590.620137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880583 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.002 local terms energy: -155.031696 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.342 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -587.364545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828631 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.215 local terms energy: -152.237093 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -541.316369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.316369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084290 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.012 local terms energy: -143.150355 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -516.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033612 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -141.102 Base-Backbone interact. energy: 0.304 local terms energy: -132.203976 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -39.061 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -517.784489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.547210 (E_RNA) where: Base-Base interactions energy: -382.758 where: short stacking energy: -139.400 Base-Backbone interact. energy: 0.015 local terms energy: -135.804107 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -487.362261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.362261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.978242 (E_RNA) where: Base-Base interactions energy: -366.414 where: short stacking energy: -132.273 Base-Backbone interact. energy: 1.870 local terms energy: -125.434902 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 2.616 (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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -616.071791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.071791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.250855 (E_RNA) where: Base-Base interactions energy: -447.713 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.166 local terms energy: -168.372607 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -596.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145660 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.001 local terms energy: -152.533890 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -603.067982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418895 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.041 local terms energy: -163.881105 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -597.261557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401242 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.002 local terms energy: -153.353812 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -581.012326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853138 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.003 local terms energy: -151.865985 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -585.177891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802462 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.469 local terms energy: -158.296274 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -538.134093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842137 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -147.754 Base-Backbone interact. energy: 2.503 local terms energy: -139.882100 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -530.209170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.080020 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -148.220 Base-Backbone interact. energy: 1.002 local terms energy: -127.890590 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -38.720 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -508.958471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.958471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.278584 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -141.693 Base-Backbone interact. energy: 0.938 local terms energy: -127.686493 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -474.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.165055 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -138.006 Base-Backbone interact. energy: 0.788 local terms energy: -113.416672 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -608.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950225 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.436 local terms energy: -164.078635 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -605.271411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504977 (E_RNA) where: Base-Base interactions energy: -442.330 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.002 local terms energy: -163.173209 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -51.641 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -610.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.883309 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.002 local terms energy: -168.256696 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -615.795052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.795052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.535585 (E_RNA) where: Base-Base interactions energy: -453.888 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.001 local terms energy: -162.646470 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -579.749200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026127 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.012 local terms energy: -152.877250 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -583.469246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704632 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.776 local terms energy: -161.324210 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -546.395450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.395450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.772422 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -156.922 Base-Backbone interact. energy: 0.476 local terms energy: -139.180439 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -517.630440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573971 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -141.670 Base-Backbone interact. energy: 0.269 local terms energy: -134.842444 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -487.168335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.168335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.662281 (E_RNA) where: Base-Base interactions energy: -364.523 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.879 local terms energy: -127.260680 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -470.388074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.388074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.933432 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -125.097 Base-Backbone interact. energy: 3.626 local terms energy: -118.002950 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.258862 (E_RNA) where: Base-Base interactions energy: -442.123 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.002 local terms energy: -166.133651 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -610.599424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.599424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711379 (E_RNA) where: Base-Base interactions energy: -450.364 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.214 local terms energy: -160.132695 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -603.001715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494099 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.001 local terms energy: -161.091723 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.091 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.738293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185305 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.000 local terms energy: -151.010852 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -588.690089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802475 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.001 local terms energy: -153.497316 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -577.053011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522438 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.000 local terms energy: -151.500926 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -540.154430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495006 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.351 local terms energy: -134.347259 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -534.204080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.748423 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -145.154 Base-Backbone interact. energy: 0.822 local terms energy: -143.517929 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -471.165347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.165347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.328369 (E_RNA) where: Base-Base interactions energy: -358.279 where: short stacking energy: -122.962 Base-Backbone interact. energy: 1.330 local terms energy: -124.378938 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 10.163 (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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -477.276511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.276511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.840804 (E_RNA) where: Base-Base interactions energy: -354.928 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.091 local terms energy: -124.822513 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 2.564 (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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.254666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.254666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598500 (E_RNA) where: Base-Base interactions energy: -450.354 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -158.244069 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -613.757863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.757863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.990378 (E_RNA) where: Base-Base interactions energy: -452.287 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.002 local terms energy: -161.701374 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -51.132 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -598.821359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899760 (E_RNA) where: Base-Base interactions energy: -446.554 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.008 local terms energy: -152.337782 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -51.108 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: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -595.443048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.443048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255527 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -155.447844 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -585.129177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546028 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.281 local terms energy: -155.389284 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.031 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -539.328424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.328424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629666 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -149.812 Base-Backbone interact. energy: 0.813 local terms energy: -135.010057 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -576.363531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636311 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.867 local terms energy: -142.697533 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -536.506281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.834573 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -149.012 Base-Backbone interact. energy: 0.844 local terms energy: -137.091706 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -459.976267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.291673 (E_RNA) where: Base-Base interactions energy: -345.626 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.435 local terms energy: -120.230174 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 6.315 (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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -485.603411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.603411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.255334 (E_RNA) where: Base-Base interactions energy: -362.799 where: short stacking energy: -139.289 Base-Backbone interact. energy: -3.160 local terms energy: -125.296303 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 5.652 (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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -612.559781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.559781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.884002 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.004 local terms energy: -163.841871 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -607.074062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.074062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418355 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.281 local terms energy: -163.987508 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -601.633814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160095 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.000 local terms energy: -166.396105 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -594.771530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.771530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149027 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.342 local terms energy: -165.520014 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -584.266570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941591 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.282 local terms energy: -149.978448 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.031 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -543.541391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049108 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.058 local terms energy: -132.962690 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -521.771599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.771599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.358096 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.216 local terms energy: -128.708108 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -534.197927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.197927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732562 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.813 local terms energy: -126.034133 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -43.493 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -501.651969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607201 (E_RNA) where: Base-Base interactions energy: -367.442 where: short stacking energy: -135.011 Base-Backbone interact. energy: 2.277 local terms energy: -138.442251 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -466.453217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.453217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.902732 (E_RNA) where: Base-Base interactions energy: -354.104 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.802 local terms energy: -111.996681 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -612.098919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.098919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.195641 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.165 local terms energy: -170.484443 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -609.618857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933085 (E_RNA) where: Base-Base interactions energy: -449.551 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.000 local terms energy: -160.381625 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.553 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -603.923796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072733 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.282 local terms energy: -165.693682 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -49.357 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -592.680840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911590 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.004 local terms energy: -155.694817 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.195 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -585.829659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.829659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542869 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.157 local terms energy: -151.479534 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.515 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: 343 Temperature: 1.150000 Total energy: -533.755268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.664073 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.008 local terms energy: -144.075162 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -528.543722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828994 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.001 local terms energy: -133.182315 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -550.359390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.359390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678659 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.002 local terms energy: -143.552646 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -518.383580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.589521 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -142.574 Base-Backbone interact. energy: -1.207 local terms energy: -136.086975 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -449.872977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769044 (E_RNA) where: Base-Base interactions energy: -332.382 where: short stacking energy: -121.477 Base-Backbone interact. energy: 0.155 local terms energy: -121.541770 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -612.819969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.819969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.201815 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.004 local terms energy: -177.195870 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -52.816 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -608.805369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.805369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986391 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.122 local terms energy: -173.301535 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -597.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115409 (E_RNA) where: Base-Base interactions energy: -448.829 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.001 local terms energy: -149.286009 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -594.675370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358764 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.212 local terms energy: -152.845724 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.160 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -596.082937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.082937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.475956 (E_RNA) where: Base-Base interactions energy: -427.089 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.470 local terms energy: -168.917029 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -530.872801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.872801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.864115 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -144.791 Base-Backbone interact. energy: 0.059 local terms energy: -138.943340 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -565.738566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498420 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.003 local terms energy: -143.756583 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -523.501393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.501393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253085 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.139 local terms energy: -135.451646 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -41.426 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -501.201842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.147759 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -133.910 Base-Backbone interact. energy: -1.184 local terms energy: -128.673967 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -441.215121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.215121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.358492 (E_RNA) where: Base-Base interactions energy: -333.479 where: short stacking energy: -122.765 Base-Backbone interact. energy: 2.767 local terms energy: -117.646036 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 7.143 (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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.287467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.287467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540629 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.002 local terms energy: -166.213694 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.378 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -606.413328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653701 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.002 local terms energy: -168.962137 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -603.605675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.605675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808930 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -162.435198 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -596.588779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.588779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618130 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -160.285644 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -590.473578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985018 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.001 local terms energy: -156.886583 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -579.023353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551019 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.002 local terms energy: -147.505226 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -529.595615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.595615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.916519 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -138.584 Base-Backbone interact. energy: 1.216 local terms energy: -140.340710 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -508.318893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.318893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896640 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.255 local terms energy: -125.100858 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.359 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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -524.140730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.140730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.811855 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.020 local terms energy: -146.743851 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -455.712121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.712121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999120 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -129.923 Base-Backbone interact. energy: 1.466 local terms energy: -109.628372 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -612.160785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.160785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434773 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -176.553 Base-Backbone interact. energy: -0.284 local terms energy: -160.941440 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -604.621904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874532 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.893596 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -597.971177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219369 (E_RNA) where: Base-Base interactions energy: -449.053 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.004 local terms energy: -149.162234 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.599 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -589.136863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.002446 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.002 local terms energy: -154.472951 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.507 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.150451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433160 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.002 local terms energy: -151.814829 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -584.352217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489326 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -153.466647 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -559.561516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202034 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -160.649 Base-Backbone interact. energy: 2.742 local terms energy: -149.258365 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -516.064318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.064318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541314 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.211 local terms energy: -123.796045 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -35.886 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -530.144471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.144471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.174622 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -150.614 Base-Backbone interact. energy: 1.307 local terms energy: -137.275407 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -474.089934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.097934 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -129.649 Base-Backbone interact. energy: 2.018 local terms energy: -131.944933 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.460523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942041 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.043 local terms energy: -161.011606 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.186 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -593.167315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376358 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.000 local terms energy: -156.861416 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.209 (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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -592.823627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017086 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.003 local terms energy: -155.484276 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -592.321055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449205 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.000 local terms energy: -155.409277 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -587.210406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.443061 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -149.899146 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -590.234241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576953 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.075 local terms energy: -153.814633 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -561.818140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196194 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -154.323 Base-Backbone interact. energy: 0.249 local terms energy: -150.554048 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -536.323262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048169 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.465 local terms energy: -134.825634 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -42.444 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -510.288447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.288447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236250 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -138.272 Base-Backbone interact. energy: 1.918 local terms energy: -140.699352 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.317 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -473.327877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.327877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.417751 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -133.324 Base-Backbone interact. energy: 0.018 local terms energy: -107.209636 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -610.270494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.850363 (E_RNA) where: Base-Base interactions energy: -449.803 where: short stacking energy: -178.373 Base-Backbone interact. energy: -0.003 local terms energy: -161.282253 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.354698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.354698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871206 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.000 local terms energy: -163.314258 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -600.431082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633169 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.156 local terms energy: -158.903665 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -591.809147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048004 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.001 local terms energy: -159.400924 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -590.204001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396890 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -158.992537 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -585.715128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.870075 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.002 local terms energy: -148.273973 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -541.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360147 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.089 local terms energy: -143.597089 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -557.804863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354899 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.711 local terms energy: -143.765507 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -465.819003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.200536 (E_RNA) where: Base-Base interactions energy: -348.878 where: short stacking energy: -130.659 Base-Backbone interact. energy: 0.299 local terms energy: -122.622015 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 5.382 (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: 348 Temperature: 1.350000 Total energy: -483.992203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.992203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536699 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -123.500 Base-Backbone interact. energy: 0.066 local terms energy: -125.135816 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 1.544 (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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.910229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219807 (E_RNA) where: Base-Base interactions energy: -449.188 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.002 local terms energy: -156.299944 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -599.887232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.225894 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.000 local terms energy: -162.002691 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -601.158492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.331965 (E_RNA) where: Base-Base interactions energy: -444.851 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.041 local terms energy: -156.755266 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.211081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659921 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.661 local terms energy: -158.151964 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -579.807826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151449 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.000 local terms energy: -152.011146 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -46.555 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -579.257282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001597 (E_RNA) where: Base-Base interactions energy: -428.340 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.000 local terms energy: -151.660953 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -535.574522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340330 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.147 local terms energy: -144.015696 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -44.253 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -547.890015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.563479 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.347 local terms energy: -132.536037 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -481.443265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130901 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.063 local terms energy: -117.853256 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -479.020995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.020995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.621552 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -121.519 Base-Backbone interact. energy: 0.469 local terms energy: -122.081757 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -608.131587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.131587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318259 (E_RNA) where: Base-Base interactions energy: -447.187 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.001 local terms energy: -161.130768 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.621 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -605.918649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.402311 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.241 local terms energy: -171.130108 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.818530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692822 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.045 local terms energy: -166.978089 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -599.317050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.527219 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -165.924361 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -49.194 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -577.405728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973400 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.244 local terms energy: -143.088538 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -570.578938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064476 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.003 local terms energy: -148.248303 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -560.762225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.762225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977385 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.010 local terms energy: -140.859494 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -515.336446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.606180 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -140.559 Base-Backbone interact. energy: 1.021 local terms energy: -127.588029 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -487.563645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.563645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.489896 (E_RNA) where: Base-Base interactions energy: -365.918 where: short stacking energy: -138.940 Base-Backbone interact. energy: 0.129 local terms energy: -125.700235 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -37.527 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -485.334710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.334710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521503 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -135.080 Base-Backbone interact. energy: 0.709 local terms energy: -115.934060 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.017836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.017836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439050 (E_RNA) where: Base-Base interactions energy: -449.393 where: short stacking energy: -176.496 Base-Backbone interact. energy: -0.042 local terms energy: -159.003814 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -607.849493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.849493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.877506 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.414 local terms energy: -158.216159 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -603.186549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603051 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.000 local terms energy: -163.685089 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -598.773628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089903 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.589 local terms energy: -167.932979 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -591.033089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.033089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509190 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.000 local terms energy: -157.298903 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -560.342253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681641 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.018 local terms energy: -133.499055 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -562.367259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024391 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.015 local terms energy: -130.147896 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -498.672905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.672905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.962284 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -146.345 Base-Backbone interact. energy: 1.514 local terms energy: -109.699636 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -513.690568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.690568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.779636 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.144 local terms energy: -129.472259 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -485.597411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.338623 (E_RNA) where: Base-Base interactions energy: -366.018 where: short stacking energy: -135.068 Base-Backbone interact. energy: 0.328 local terms energy: -121.648461 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -38.928 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.200650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599626 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.575 local terms energy: -160.413413 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.292 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -602.689245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.689245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029710 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.320 local terms energy: -163.464662 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.074024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354704 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.170 local terms energy: -165.083744 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -600.763010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930138 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.000 local terms energy: -155.860608 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -591.783418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121138 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.001 local terms energy: -157.340635 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -551.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.262106 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.099 local terms energy: -141.516279 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -548.497865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773290 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.002 local terms energy: -136.914113 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -505.839578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084643 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -140.278 Base-Backbone interact. energy: 5.712 local terms energy: -134.779329 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -523.876583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553202 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.090 local terms energy: -135.467059 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -485.855662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.855662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.329043 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -127.100 Base-Backbone interact. energy: -1.282 local terms energy: -126.797798 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -614.062442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.062442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.161468 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.001 local terms energy: -164.842001 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -608.112097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709822 (E_RNA) where: Base-Base interactions energy: -448.687 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.003 local terms energy: -160.020602 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -48.876 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -598.061052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629975 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.125 local terms energy: -159.201555 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -52.290 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.616165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.802069 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.001 local terms energy: -156.285148 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.853068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972943 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -170.396 Base-Backbone interact. energy: 0.144 local terms energy: -153.185058 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -572.659382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294408 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.289 local terms energy: -147.859957 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.334 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -551.877188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.877188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272975 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.133 local terms energy: -131.183789 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -520.132995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.849523 (E_RNA) where: Base-Base interactions energy: -388.299 where: short stacking energy: -141.638 Base-Backbone interact. energy: 0.111 local terms energy: -132.661161 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -42.332 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: 353 Temperature: 1.300000 Total energy: -481.266241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.266241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.175320 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -144.213 Base-Backbone interact. energy: -1.136 local terms energy: -109.632283 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -477.173233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.173233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.869917 (E_RNA) where: Base-Base interactions energy: -355.853 where: short stacking energy: -129.842 Base-Backbone interact. energy: 0.315 local terms energy: -130.331916 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -616.010099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.010099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.220521 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.157 local terms energy: -167.956571 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.737 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.202864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.362291 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.001 local terms energy: -154.535388 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -599.291507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.783504 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -169.174 Base-Backbone interact. energy: 0.009 local terms energy: -164.329925 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.143 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.538594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723813 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -177.804 Base-Backbone interact. energy: -0.001 local terms energy: -148.684532 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -582.685026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033426 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.008 local terms energy: -152.578530 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -569.707950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467710 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.463 local terms energy: -144.991906 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -51.002 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -528.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463934 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.112 local terms energy: -139.526951 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -42.549 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -541.902017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219244 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.017 local terms energy: -134.747681 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -506.101249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975626 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -140.547 Base-Backbone interact. energy: 2.609 local terms energy: -123.860220 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -487.446050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.617318 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -143.714 Base-Backbone interact. energy: 0.136 local terms energy: -114.421183 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -613.993476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.993476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283035 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.082 local terms energy: -166.429549 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.323 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -605.392806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883462 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.577 local terms energy: -160.523263 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -605.667128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.667128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.757289 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.003 local terms energy: -162.111505 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -587.482374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.482374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832612 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.002 local terms energy: -156.546167 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.977 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -593.435212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896557 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.007 local terms energy: -157.141585 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -563.771388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.121325 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.082 local terms energy: -139.707814 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -46.343 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -535.631326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.631326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.154961 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.047 local terms energy: -124.036062 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -542.614225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.614225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.063789 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.017 local terms energy: -139.200463 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -507.041488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.421805 (E_RNA) where: Base-Base interactions energy: -386.068 where: short stacking energy: -138.484 Base-Backbone interact. energy: 0.549 local terms energy: -121.902094 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -488.072615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.072615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.246648 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -138.051 Base-Backbone interact. energy: 2.109 local terms energy: -119.822198 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -37.097 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.337537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585995 (E_RNA) where: Base-Base interactions energy: -452.335 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.289 local terms energy: -160.961869 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -48.524 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -606.923953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566770 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.001 local terms energy: -159.785180 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.935 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -599.063099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297990 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.000 local terms energy: -161.351179 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -594.485837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058321 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.270661 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -592.063171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489619 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.290 local terms energy: -155.846981 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.494 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -572.749127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965545 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.011 local terms energy: -145.377589 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -538.900531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.900531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.157125 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.357 local terms energy: -132.743171 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -522.012674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190215 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.041 local terms energy: -126.823093 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 1.178 (S_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: 356 Temperature: 1.300000 Total energy: -484.776043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.776043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.883039 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.398 local terms energy: -127.898190 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -499.464154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.464154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.153523 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -134.230 Base-Backbone interact. energy: 1.118 local terms energy: -129.763606 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.527056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.227581 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.615 local terms energy: -166.801317 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.203 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -608.206587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.206587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761252 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.078 local terms energy: -167.216049 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -598.254993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.610286 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.002 local terms energy: -152.418181 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.795 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -594.828543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.828543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005507 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.000 local terms energy: -162.327080 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -591.488099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506051 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.000 local terms energy: -156.384533 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.340 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -570.978654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335390 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.012 local terms energy: -134.688895 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -47.971 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -546.504738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.935463 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.178 local terms energy: -142.613467 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -516.656697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.656697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478653 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -143.348 Base-Backbone interact. energy: 0.684 local terms energy: -139.953455 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -42.751 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -476.674006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.674006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.292675 (E_RNA) where: Base-Base interactions energy: -361.051 where: short stacking energy: -129.950 Base-Backbone interact. energy: -0.799 local terms energy: -115.443034 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -494.841901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.841901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.014064 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.143 local terms energy: -124.580556 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.507365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.507365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742590 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.012 local terms energy: -171.812131 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -52.255 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -610.455671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.455671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643495 (E_RNA) where: Base-Base interactions energy: -449.650 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.632 local terms energy: -160.360802 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -606.658704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965173 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.159 local terms energy: -162.065150 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -597.646582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.960006 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.003 local terms energy: -164.794938 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -600.082416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208166 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.000 local terms energy: -161.798967 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -570.902122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319278 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.012 local terms energy: -144.688865 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -540.038047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.038047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572964 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.049 local terms energy: -131.059511 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -523.273156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.273156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784170 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.226 local terms energy: -128.618868 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -43.217 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -511.395056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.395056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.104351 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -140.092 Base-Backbone interact. energy: 1.702 local terms energy: -132.641940 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -482.339014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.339014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.434088 (E_RNA) where: Base-Base interactions energy: -358.854 where: short stacking energy: -131.799 Base-Backbone interact. energy: 0.672 local terms energy: -129.252084 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 5.095 (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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -612.839179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.839179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927886 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.003 local terms energy: -168.695197 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.193683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.599501 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.007 local terms energy: -166.625230 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -51.730 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -610.377085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474530 (E_RNA) where: Base-Base interactions energy: -454.185 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.000 local terms energy: -156.289166 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -597.148103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371440 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.000 local terms energy: -161.223739 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.796 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -589.165361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649334 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.241 local terms energy: -153.784085 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -582.391162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685870 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.042 local terms energy: -156.397210 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.390 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -549.306642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056159 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.229 local terms energy: -134.939459 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -517.201750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.201750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041941 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -146.336 Base-Backbone interact. energy: 2.594 local terms energy: -126.459528 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -515.133769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.635847 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.336 local terms energy: -125.840333 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -463.591968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.591968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.757904 (E_RNA) where: Base-Base interactions energy: -366.512 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.838 local terms energy: -102.408103 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 6.166 (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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -614.322281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.322281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.476594 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.000 local terms energy: -161.777625 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.600 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -611.191662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.191662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.264622 (E_RNA) where: Base-Base interactions energy: -448.392 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.220 local terms energy: -162.652775 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -601.802302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.091656 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.013 local terms energy: -158.992311 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -600.373680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715600 (E_RNA) where: Base-Base interactions energy: -446.107 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.001 local terms energy: -154.607796 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.134 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -588.836673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383861 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.124 local terms energy: -160.294681 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.306 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -584.407688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944906 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.015 local terms energy: -158.530182 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.902 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -546.007348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.007348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.458313 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.025 local terms energy: -134.834667 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -515.393504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.821997 (E_RNA) where: Base-Base interactions energy: -384.108 where: short stacking energy: -145.180 Base-Backbone interact. energy: 1.425 local terms energy: -134.138990 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -522.840589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.840589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992765 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.241 local terms energy: -134.805361 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -480.924629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.892445 (E_RNA) where: Base-Base interactions energy: -345.208 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.057 local terms energy: -137.627800 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -614.183628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.350498 (E_RNA) where: Base-Base interactions energy: -452.192 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.282 local terms energy: -161.876287 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -607.171203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.171203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708272 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.005 local terms energy: -161.664337 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.248 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -596.632973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298345 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.531 local terms energy: -157.274918 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -604.983584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291221 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.003 local terms energy: -164.406402 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -587.569254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788446 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.284 local terms energy: -159.873797 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -588.019023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721029 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.173 local terms energy: -157.681620 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.913 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -542.190221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.190221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520101 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.183 local terms energy: -147.080560 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -530.992708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.992708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.316540 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.142 local terms energy: -140.964993 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -503.641989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.641989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334159 (E_RNA) where: Base-Base interactions energy: -380.454 where: short stacking energy: -141.726 Base-Backbone interact. energy: 0.832 local terms energy: -124.712917 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.263 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -477.933215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.933215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.303932 (E_RNA) where: Base-Base interactions energy: -373.062 where: short stacking energy: -141.055 Base-Backbone interact. energy: 7.699 local terms energy: -113.941181 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -603.497866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541816 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.003 local terms energy: -159.158534 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -606.243611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.392067 (E_RNA) where: Base-Base interactions energy: -446.471 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.002 local terms energy: -159.919031 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.059 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -603.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511819 (E_RNA) where: Base-Base interactions energy: -446.820 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.241 local terms energy: -156.797222 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -598.002222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.176564 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.004 local terms energy: -159.999261 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -585.573739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.817424 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.827 local terms energy: -152.773317 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -590.368862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.891480 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.065 local terms energy: -154.724271 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -532.190549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546619 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.094 local terms energy: -134.203334 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -542.386780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.664890 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.662 local terms energy: -131.305780 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -502.722349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.722349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985046 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.535 local terms energy: -119.827900 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -458.808615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.808615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.027401 (E_RNA) where: Base-Base interactions energy: -348.053 where: short stacking energy: -118.904 Base-Backbone interact. energy: -1.336 local terms energy: -113.638410 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 4.219 (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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -612.230426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.230426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410605 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.006 local terms energy: -165.654424 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -606.067624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.481871 (E_RNA) where: Base-Base interactions energy: -449.244 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.049 local terms energy: -157.188761 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -603.986870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.986870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109178 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -176.670 Base-Backbone interact. energy: -0.042 local terms energy: -160.114731 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -597.818497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340064 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.003 local terms energy: -163.039373 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -595.235421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381812 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.266 local terms energy: -153.499264 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -582.680866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934382 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.028 local terms energy: -145.021888 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -540.360090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.360090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004521 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.411 local terms energy: -140.069210 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -525.590600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.996083 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.600 local terms energy: -134.496888 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -534.186536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.470263 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.007 local terms energy: -130.841948 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -449.044771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.044771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.627438 (E_RNA) where: Base-Base interactions energy: -340.482 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.329 local terms energy: -115.817323 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.826434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.826434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.288237 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.290 local terms energy: -164.412152 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -615.638976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789732 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.002 local terms energy: -164.596751 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -48.459 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.862634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318994 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.320 local terms energy: -161.202353 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.080 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -598.630407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.630407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825757 (E_RNA) where: Base-Base interactions energy: -445.198 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.000 local terms energy: -153.626995 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -588.272717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502965 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.280 local terms energy: -161.715015 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -569.808195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.192605 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.002 local terms energy: -139.172028 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -523.285753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.379727 (E_RNA) where: Base-Base interactions energy: -400.521 where: short stacking energy: -134.658 Base-Backbone interact. energy: 0.558 local terms energy: -123.417284 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -44.868 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -507.132158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.132158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.649254 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -145.833 Base-Backbone interact. energy: 2.381 local terms energy: -128.000912 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -524.466105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.210284 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.336 local terms energy: -132.932699 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -453.084997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.084997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.704164 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -126.221 Base-Backbone interact. energy: -1.355 local terms energy: -112.443756 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -622.651704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.651704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.934929 (E_RNA) where: Base-Base interactions energy: -451.885 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.000 local terms energy: -171.100833 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -607.493468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655503 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.001 local terms energy: -165.533710 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -597.480412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937497 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.086 local terms energy: -163.081569 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.247 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -587.749059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361616 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.005 local terms energy: -152.226386 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -586.007597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373564 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.002 local terms energy: -153.262889 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -586.651671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961047 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.001 local terms energy: -149.910349 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -517.171162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.171162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693958 (E_RNA) where: Base-Base interactions energy: -384.388 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.047 local terms energy: -133.259108 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -40.572 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -540.953555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190555 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.218 local terms energy: -126.652674 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -504.797192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.797192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221323 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -131.160 Base-Backbone interact. energy: -0.332 local terms energy: -127.895472 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -426.312337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.312337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.018236 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.405 local terms energy: -111.368991 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -616.213899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.213899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.420937 (E_RNA) where: Base-Base interactions energy: -446.783 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.044 local terms energy: -171.465517 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -607.700368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112503 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.201 local terms energy: -166.945997 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -588.818102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216407 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.043 local terms energy: -154.009533 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -594.821549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965306 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.012 local terms energy: -156.822086 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.493 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -592.046983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570269 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.639 local terms energy: -162.069529 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -576.224868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458726 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.616 local terms energy: -145.065717 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -547.971042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.552582 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.060 local terms energy: -132.888315 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -521.795534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.795534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129407 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.144 local terms energy: -130.770582 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -493.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.472893 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -132.994 Base-Backbone interact. energy: 0.233 local terms energy: -120.313684 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -449.880769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.880769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.516326 (E_RNA) where: Base-Base interactions energy: -336.828 where: short stacking energy: -123.868 Base-Backbone interact. energy: 1.288 local terms energy: -116.975635 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 2.636 (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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -611.462802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526165 (E_RNA) where: Base-Base interactions energy: -450.033 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.001 local terms energy: -163.453648 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -603.733145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.991447 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.004 local terms energy: -162.594302 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.720 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -586.765015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092351 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.001 local terms energy: -153.768114 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -597.899740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.899740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.454446 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.006 local terms energy: -166.304435 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.944816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072082 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -144.173190 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.837 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: 367 Temperature: 1.150000 Total energy: -577.083304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.083304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586582 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.006 local terms energy: -154.615420 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -566.108713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624690 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.702 local terms energy: -149.779407 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -528.610745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.571284 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.406 local terms energy: -129.639601 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.064 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -517.610594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.610594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.519435 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.142 local terms energy: -127.778530 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -433.299199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.299199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.923302 (E_RNA) where: Base-Base interactions energy: -335.413 where: short stacking energy: -124.767 Base-Backbone interact. energy: 7.108 local terms energy: -110.618809 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.296108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.296108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.447477 (E_RNA) where: Base-Base interactions energy: -455.364 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.000 local terms energy: -156.083381 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.810566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.062147 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.241 local terms energy: -161.052030 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -592.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318281 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -155.389296 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.312 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -601.294859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646062 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.123 local terms energy: -161.690502 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -590.409439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661854 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.009 local terms energy: -152.709081 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.530 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -572.571443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881059 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.004 local terms energy: -151.288664 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -560.284555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064199 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.314 local terms energy: -145.393408 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -518.561276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.047344 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -145.470 Base-Backbone interact. energy: 1.637 local terms energy: -137.288721 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -41.548 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -526.191325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.191325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.645835 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.002 local terms energy: -131.394584 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -428.033705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.033705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.560073 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.726 local terms energy: -111.057816 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -23.396 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -612.229380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.229380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247767 (E_RNA) where: Base-Base interactions energy: -450.357 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.889492 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -596.154138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.154138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251996 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.045 local terms energy: -156.234209 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -594.985639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.436981 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.001 local terms energy: -159.808752 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -591.884407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804822 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.045 local terms energy: -159.385448 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -52.006 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.818006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053203 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.024 local terms energy: -145.938808 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -578.336442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.633536 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.166 local terms energy: -146.568075 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -565.568351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.039437 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.002 local terms energy: -139.470304 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -49.433 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: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -537.514979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.514979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976077 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.753 local terms energy: -136.149445 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -526.776769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.776769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.326687 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -144.182 Base-Backbone interact. energy: -1.615 local terms energy: -131.526900 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -39.896 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -436.870218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.870218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.438380 (E_RNA) where: Base-Base interactions energy: -329.244 where: short stacking energy: -127.470 Base-Backbone interact. energy: 2.651 local terms energy: -112.845500 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -28.306 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -613.016891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.016891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154382 (E_RNA) where: Base-Base interactions energy: -448.063 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.000 local terms energy: -165.090564 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -606.046311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216477 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.000 local terms energy: -165.200941 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -601.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782447 (E_RNA) where: Base-Base interactions energy: -442.870 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.240 local terms energy: -158.707872 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -593.346820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660311 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.289 local terms energy: -154.107835 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.447 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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.333052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.333052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.674204 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.593 local terms energy: -152.400715 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -574.694624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067843 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.213 local terms energy: -149.374210 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -552.465630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.991780 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.005 local terms energy: -140.307562 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -46.000 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: 370 Temperature: 1.250000 Total energy: -555.466020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227385 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.124 local terms energy: -133.816854 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -48.237 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -502.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.812009 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -140.278 Base-Backbone interact. energy: 2.783 local terms energy: -122.874150 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 2.147 (S_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: 370 Temperature: 1.350000 Total energy: -456.436424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.436424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.287380 (E_RNA) where: Base-Base interactions energy: -348.346 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.915 local terms energy: -108.026054 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -29.749 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -614.887905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.887905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.089560 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.001 local terms energy: -177.022820 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.231331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.408931 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.537 local terms energy: -165.817487 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -50.896 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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.343461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.521488 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.239 local terms energy: -156.949700 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.612855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.612855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977647 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.002 local terms energy: -161.395539 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -579.446674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520067 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.013 local terms energy: -150.368263 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -586.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095823 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.167 local terms energy: -156.628244 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.901 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -557.791882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472666 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.002 local terms energy: -139.671460 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -45.409 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -514.201286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.062706 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -150.957 Base-Backbone interact. energy: 0.118 local terms energy: -134.858433 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -39.966 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -550.268706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.268706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780450 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.061 local terms energy: -129.602132 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -47.414 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -427.527054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.527054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.619359 (E_RNA) where: Base-Base interactions energy: -324.222 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.597 local terms energy: -114.799674 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 12.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.284365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521480 (E_RNA) where: Base-Base interactions energy: -449.500 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.395 local terms energy: -156.831105 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -604.004978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580300 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.122 local terms energy: -157.507908 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -51.170 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -602.846437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.846437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.550209 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.575 local terms energy: -153.873927 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -48.919 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -589.884370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547218 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.044 local terms energy: -155.001416 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -581.775660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187975 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -152.127358 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -577.149725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417765 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.329 local terms energy: -153.710358 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.159 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.079037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.079037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548450 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.523 local terms energy: -142.576392 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -540.622710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286649 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.174 local terms energy: -132.913371 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -548.604085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358859 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.003 local terms energy: -135.033777 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -45.848 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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -436.221969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.221969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.424660 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -120.446 Base-Backbone interact. energy: 4.129 local terms energy: -114.362243 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.956294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047051 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -165.413063 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -47.082 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -610.643342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.643342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734214 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.575 local terms energy: -168.324833 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.544134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721240 (E_RNA) where: Base-Base interactions energy: -442.448 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.575 local terms energy: -153.698305 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.051 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -585.683862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909285 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -163.442 Base-Backbone interact. energy: 0.359 local terms energy: -159.200428 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.974 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -579.332567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762201 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.630 local terms energy: -153.084440 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -591.421928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672455 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.002 local terms energy: -167.847737 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -565.212683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661733 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.226 local terms energy: -147.987712 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -552.152258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.652901 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.442 local terms energy: -145.430522 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -45.623 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -523.205418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.205418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751845 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.365 local terms energy: -138.655961 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -435.739665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.739665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.685414 (E_RNA) where: Base-Base interactions energy: -338.491 where: short stacking energy: -112.039 Base-Backbone interact. energy: 3.836 local terms energy: -103.031100 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -614.705308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.705308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.163597 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.001 local terms energy: -169.952443 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -49.039 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -605.102289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.102289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533723 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -177.901 Base-Backbone interact. energy: -0.527 local terms energy: -158.657815 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -602.839230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940644 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.001 local terms energy: -158.685963 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -586.866909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106083 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.085 local terms energy: -157.640314 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -591.047571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798632 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.002 local terms energy: -152.241589 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.751 (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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -577.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983137 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.001 local terms energy: -157.987636 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -570.760810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.760810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204039 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.044 local terms energy: -156.094396 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -551.115841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609561 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.292 local terms energy: -145.808368 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -500.936875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.936875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.367203 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -135.302 Base-Backbone interact. energy: 0.085 local terms energy: -130.275163 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -443.484586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.484586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.633063 (E_RNA) where: Base-Base interactions energy: -343.657 where: short stacking energy: -120.659 Base-Backbone interact. energy: 1.093 local terms energy: -106.068533 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 5.148 (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: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -618.122877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.122877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.164555 (E_RNA) where: Base-Base interactions energy: -454.967 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.289 local terms energy: -162.908746 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.806 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: 375 Temperature: 0.950000 Total energy: -603.202849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501972 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.000 local terms energy: -156.691879 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -588.856621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977500 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.001 local terms energy: -157.224595 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -594.214998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591381 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.001 local terms energy: -154.029812 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.270290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911453 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.397 local terms energy: -152.781480 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.962 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -579.479210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933370 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.252 local terms energy: -160.528547 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.672309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176379 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.159 local terms energy: -142.959437 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -562.168458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579473 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -160.363 Base-Backbone interact. energy: 2.992 local terms energy: -134.660785 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -50.580 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -515.606399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365087 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.980 local terms energy: -139.041627 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -430.438935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.438935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.007817 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -121.013 Base-Backbone interact. energy: 2.887 local terms energy: -99.380407 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -29.129 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -614.861627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.861627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.026832 (E_RNA) where: Base-Base interactions energy: -445.396 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.156 local terms energy: -170.560919 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -597.184452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.184452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340149 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.044 local terms energy: -160.129251 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.592 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.416068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570499 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -157.531881 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.794 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: 376 Temperature: 1.050000 Total energy: -584.567521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975507 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.256 local terms energy: -152.667298 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.151222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.151222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911081 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.018 local terms energy: -156.412824 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.407 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -578.130968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740739 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.041 local terms energy: -152.531266 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -568.446620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727405 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.007 local terms energy: -144.796414 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.090 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -570.725275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085920 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.015 local terms energy: -139.188573 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -45.145 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -463.554737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.033762 (E_RNA) where: Base-Base interactions energy: -346.538 where: short stacking energy: -119.606 Base-Backbone interact. energy: 0.141 local terms energy: -119.636581 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 2.479 (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: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -507.641066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.824805 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.401 local terms energy: -132.346495 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.420523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.420523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582592 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.169 local terms energy: -170.651358 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -607.373435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.373435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.509466 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.002 local terms energy: -169.473050 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.272292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.272292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474069 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.172 local terms energy: -155.042427 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -600.498211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852973 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.002 local terms energy: -164.623105 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409897 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.002 local terms energy: -149.704658 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -577.073078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212847 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.003 local terms energy: -149.102057 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -562.634129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.634129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076370 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.042 local terms energy: -144.960851 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -558.171054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179659 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.198 local terms energy: -146.565503 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -48.691 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -461.661088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.661088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.823859 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -120.290 Base-Backbone interact. energy: 1.026 local terms energy: -128.239416 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -30.717 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: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -496.379295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.379295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.055439 (E_RNA) where: Base-Base interactions energy: -371.954 where: short stacking energy: -136.717 Base-Backbone interact. energy: -1.103 local terms energy: -124.998734 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -620.318972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.318972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.593229 (E_RNA) where: Base-Base interactions energy: -445.192 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.119 local terms energy: -175.282749 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -604.243245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.243245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417814 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.301 local terms energy: -160.980818 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.429 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.208998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542489 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.136 local terms energy: -157.164670 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -47.193 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -596.393494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675860 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.633762 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -50.854 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -578.603687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056180 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.001 local terms energy: -149.254761 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -561.859985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586299 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.020 local terms energy: -148.326814 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -561.414284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212142 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.167 local terms energy: -144.917619 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.582 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: 378 Temperature: 1.250000 Total energy: -574.045397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.045397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304532 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -140.552279 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.278 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -524.344944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961474 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -151.710 Base-Backbone interact. energy: 1.946 local terms energy: -138.678586 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -443.463027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.463027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.624097 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -120.708 Base-Backbone interact. energy: 0.904 local terms energy: -110.521859 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -620.281117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.281117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.615338 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -180.131 Base-Backbone interact. energy: -0.241 local terms energy: -170.997940 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -607.094621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.094621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240118 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.869311 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.998009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042253 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.002 local terms energy: -160.301927 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -587.674852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.168677 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.013 local terms energy: -156.127870 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -584.870523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271744 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.004 local terms energy: -151.637562 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -580.608051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719549 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.000 local terms energy: -147.371411 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -549.930488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103085 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.529 local terms energy: -137.456820 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -570.128089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933827 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.003 local terms energy: -139.140107 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -512.283432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.283432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.553399 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -138.131 Base-Backbone interact. energy: -0.401 local terms energy: -137.505671 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -443.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693141 (E_RNA) where: Base-Base interactions energy: -336.447 where: short stacking energy: -118.385 Base-Backbone interact. energy: 1.570 local terms energy: -111.816663 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -612.625442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.625442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.706901 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.240 local terms energy: -166.240420 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.278280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385574 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.000 local terms energy: -164.726917 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -602.318747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.318747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404403 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.016 local terms energy: -155.594809 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -593.118155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.118155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812318 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.589 local terms energy: -157.575920 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -587.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182544 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.004 local terms energy: -154.209439 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.121 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -577.707858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037582 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -153.836585 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -574.889137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.455147 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.001 local terms energy: -151.863763 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.089 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -546.763999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.763999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.340914 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.216 local terms energy: -137.257053 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -47.859 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -448.084336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.084336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.892014 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.728 local terms energy: -94.711671 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -500.023861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.023861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.345077 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -140.036 Base-Backbone interact. energy: -1.583 local terms energy: -125.439268 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -624.200602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.200602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.369773 (E_RNA) where: Base-Base interactions energy: -450.659 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.281 local terms energy: -173.429559 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -608.440248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750490 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -179.038 Base-Backbone interact. energy: -0.001 local terms energy: -163.503368 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -609.907182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.067818 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.001 local terms energy: -165.086303 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -52.647 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -583.023351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384433 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.002 local terms energy: -150.389597 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -588.995335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473377 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.002 local terms energy: -158.872558 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.125574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017235 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.575 local terms energy: -151.409483 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.294 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -570.232060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549164 (E_RNA) where: Base-Base interactions energy: -415.455 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.003 local terms energy: -155.091543 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -563.133010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401014 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.002 local terms energy: -135.469443 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -439.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.940178 (E_RNA) where: Base-Base interactions energy: -317.788 where: short stacking energy: -111.776 Base-Backbone interact. energy: 2.391 local terms energy: -127.543213 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -31.531 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -493.727658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375759 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -135.654 Base-Backbone interact. energy: 0.107 local terms energy: -126.302658 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -613.666640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.666640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.709630 (E_RNA) where: Base-Base interactions energy: -448.585 where: short stacking energy: -170.375 Base-Backbone interact. energy: 0.653 local terms energy: -165.778143 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -611.939960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.939960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469274 (E_RNA) where: Base-Base interactions energy: -450.973 where: short stacking energy: -177.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.495409 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.716307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196618 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.006 local terms energy: -155.786743 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -589.839663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009554 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.285 local terms energy: -153.640945 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -584.702483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229686 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.002 local terms energy: -155.996350 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -594.357678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.775900 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.083 local terms energy: -155.450259 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.002534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248697 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.002 local terms energy: -143.255200 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -560.307597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962723 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.249 local terms energy: -150.941135 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -499.905423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.905423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.020528 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -143.153 Base-Backbone interact. energy: 5.394 local terms energy: -119.235175 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -425.073472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.073472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.003496 (E_RNA) where: Base-Base interactions energy: -329.199 where: short stacking energy: -118.226 Base-Backbone interact. energy: 1.455 local terms energy: -101.259109 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -600.284491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637319 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.281 local terms energy: -161.143559 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.309 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.473652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723957 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.052 local terms energy: -161.655065 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -602.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181348 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.008 local terms energy: -156.658830 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.799778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859189 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.000 local terms energy: -166.274013 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.960 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.327938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837803 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.006 local terms energy: -154.822120 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.068 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -576.447853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278392 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.001 local terms energy: -153.768402 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -48.570 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -564.936879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470601 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.004 local terms energy: -150.096046 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.036 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -563.797908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.996276 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.011 local terms energy: -146.593746 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -503.458665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.341760 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -142.508 Base-Backbone interact. energy: 0.098 local terms energy: -118.012271 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -407.196262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.196262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.981018 (E_RNA) where: Base-Base interactions energy: -314.572 where: short stacking energy: -107.753 Base-Backbone interact. energy: 2.320 local terms energy: -98.729847 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -612.831914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067789 (E_RNA) where: Base-Base interactions energy: -447.473 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.001 local terms energy: -165.593794 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -598.965984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.443749 (E_RNA) where: Base-Base interactions energy: -444.996 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.020 local terms energy: -154.427775 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.640 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -600.820461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.820461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007593 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.003 local terms energy: -161.152925 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.861 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -593.989967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.311588 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.003 local terms energy: -158.429940 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.934 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -578.372202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.714628 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.009 local terms energy: -144.652970 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -48.981 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -579.171341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891862 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -152.423104 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -568.016743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319116 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.001 local terms energy: -146.641324 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.725 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -557.259279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.259279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957891 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.014 local terms energy: -130.186501 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -49.577 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -511.611349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.611349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.880435 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.327 local terms energy: -125.008284 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -400.557171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.557171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.235788 (E_RNA) where: Base-Base interactions energy: -297.531 where: short stacking energy: -104.665 Base-Backbone interact. energy: 3.554 local terms energy: -112.258929 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -24.475 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: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -613.036154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.036154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.206541 (E_RNA) where: Base-Base interactions energy: -460.752 where: short stacking energy: -177.523 Base-Backbone interact. energy: -0.003 local terms energy: -152.880036 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -606.983544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.983544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013979 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.044 local terms energy: -157.506692 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.813669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113460 (E_RNA) where: Base-Base interactions energy: -448.746 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.000 local terms energy: -148.367576 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -592.936535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259670 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.003 local terms energy: -156.603038 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -576.206918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713565 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.010 local terms energy: -153.457672 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -51.477 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -588.474031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643848 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -152.665767 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -584.150597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384564 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.003 local terms energy: -154.617491 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -557.381956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.764994 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.015 local terms energy: -141.452710 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -500.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183058 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.823 local terms energy: -126.543995 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -422.598199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.598199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.481599 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -113.776 Base-Backbone interact. energy: 0.637 local terms energy: -96.392450 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -614.398118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.408758 (E_RNA) where: Base-Base interactions energy: -453.844 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.003 local terms energy: -161.576986 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -600.414410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589416 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.001 local terms energy: -165.238132 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.193 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -603.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.250744 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.001 local terms energy: -170.515968 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -591.953529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.953529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418121 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.001 local terms energy: -163.733320 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -580.303352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.303352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447125 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.014 local terms energy: -152.434089 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -573.000759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712489 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -141.032680 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -568.551769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830216 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.186 local terms energy: -145.962402 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.757 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -562.380164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.380164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913421 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.004 local terms energy: -147.215760 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -427.996759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.996759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.921485 (E_RNA) where: Base-Base interactions energy: -320.576 where: short stacking energy: -111.441 Base-Backbone interact. energy: 1.405 local terms energy: -112.750882 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -475.450604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.450604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.783217 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.283 local terms energy: -116.368185 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.432280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.807350 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.013 local terms energy: -165.033872 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.749308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829129 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.000 local terms energy: -163.070435 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.680913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776249 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.001 local terms energy: -150.920298 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -586.374388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474730 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.007 local terms energy: -150.121642 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -588.856754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292616 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.590 local terms energy: -152.709490 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -579.577983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873392 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.002 local terms energy: -149.377993 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.249 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.818542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621786 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.021 local terms energy: -144.741065 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -560.388319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.780332 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.001 local terms energy: -143.760514 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -422.058120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.058120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.867502 (E_RNA) where: Base-Base interactions energy: -308.914 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.210 local terms energy: -117.743754 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -487.451191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.451191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297038 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.979 local terms energy: -117.862684 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -612.016359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.256327 (E_RNA) where: Base-Base interactions energy: -452.140 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.005 local terms energy: -160.111662 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -599.255910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786412 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.041 local terms energy: -165.891058 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.929002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.929002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542761 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.048 local terms energy: -157.785285 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -594.566000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040136 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.001 local terms energy: -167.019550 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.419 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.317844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479161 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.606627 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -572.008293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561155 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -148.547915 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -44.884 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -574.813271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048655 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.009 local terms energy: -152.797763 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -571.376607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581969 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.001 local terms energy: -140.940774 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -50.356 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -486.454004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.173630 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -139.115 Base-Backbone interact. energy: 4.334 local terms energy: -118.725320 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -396.170134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.170134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.723540 (E_RNA) where: Base-Base interactions energy: -303.291 where: short stacking energy: -103.604 Base-Backbone interact. energy: 1.519 local terms energy: -98.951937 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: -22.027 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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -612.485656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.485656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.740432 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.000 local terms energy: -169.684046 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -49.894 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -610.739555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993603 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.000 local terms energy: -168.959853 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.455 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -599.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444730 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -166.278 Base-Backbone interact. energy: 0.354 local terms energy: -167.531408 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.168 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -590.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709287 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.211 local terms energy: -156.547233 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -47.949 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -585.879023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.879023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111862 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.041 local terms energy: -152.982078 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -588.781255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983764 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.001 local terms energy: -154.640913 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -569.085285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490226 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.158 local terms energy: -151.476902 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -549.792175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.792175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812446 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.241 local terms energy: -138.898703 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -45.972 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -505.211337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.211337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.065993 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -146.268 Base-Backbone interact. energy: 2.519 local terms energy: -127.648009 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -401.084896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.084896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.320993 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -111.184 Base-Backbone interact. energy: 5.819 local terms energy: -111.770161 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.340914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495633 (E_RNA) where: Base-Base interactions energy: -455.343 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.007 local terms energy: -156.145570 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -606.538544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663741 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.002 local terms energy: -162.625593 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -598.534842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.619964 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.001 local terms energy: -158.406816 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.902 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -600.812467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218347 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.005 local terms energy: -166.920564 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -50.240 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.629902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808459 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.002 local terms energy: -153.984155 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -593.684943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166839 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.159 local terms energy: -165.334852 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -559.511831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.511831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136892 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.175 local terms energy: -134.993875 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -49.091 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -573.713528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.713528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033464 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.003 local terms energy: -157.474815 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -485.689380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.614399 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.648 local terms energy: -106.210720 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 5.925 (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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -419.960751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.119761 (E_RNA) where: Base-Base interactions energy: -320.715 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.171 local terms energy: -107.232896 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -614.680368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.680368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.046474 (E_RNA) where: Base-Base interactions energy: -451.742 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.000 local terms energy: -164.538146 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -606.683684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018500 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.017 local terms energy: -165.305490 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -600.241084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735087 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.279 local terms energy: -154.485983 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -592.481656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632386 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.290 local terms energy: -158.538074 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -585.303403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808622 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.042 local terms energy: -153.813162 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -565.598078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751794 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.631 local terms energy: -139.964102 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -571.894639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284162 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.002 local terms energy: -153.633176 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.447 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: 391 Temperature: 1.250000 Total energy: -567.581953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.276025 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -144.354744 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.081 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -494.692904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.692904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.334843 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -139.079 Base-Backbone interact. energy: 0.305 local terms energy: -122.859971 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -38.854 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -407.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.129704 (E_RNA) where: Base-Base interactions energy: -312.364 where: short stacking energy: -115.420 Base-Backbone interact. energy: 4.658 local terms energy: -107.718864 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -606.975841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113097 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.208641 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.086 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -597.193422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349625 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.000 local terms energy: -160.695629 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.207 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -600.913588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772693 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.003 local terms energy: -162.372298 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -589.041992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729557 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.043 local terms energy: -159.153771 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.948 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -578.397452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592474 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.001 local terms energy: -152.296541 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -576.070088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306298 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.001 local terms energy: -143.320827 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -579.226039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.849465 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.002 local terms energy: -151.824865 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -564.995983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286570 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.042 local terms energy: -142.773303 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -416.710509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.710509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.695909 (E_RNA) where: Base-Base interactions energy: -315.511 where: short stacking energy: -117.001 Base-Backbone interact. energy: 4.448 local terms energy: -113.206239 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -488.797459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.608149 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -130.757 Base-Backbone interact. energy: 2.716 local terms energy: -124.198326 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 2.811 (S_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: 393 Temperature: 0.900000 Total energy: -617.801093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.801093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.881094 (E_RNA) where: Base-Base interactions energy: -453.045 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.242 local terms energy: -164.594438 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -608.350499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488904 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -178.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.890275 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -593.900604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.900604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445102 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.241 local terms energy: -158.806918 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -588.010677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366856 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.002 local terms energy: -154.110880 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.147 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -575.075909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326170 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.004 local terms energy: -146.064198 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -585.444958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.444958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780410 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.205 local terms energy: -155.517988 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -577.101409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666544 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.002 local terms energy: -146.345195 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -575.476990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950888 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.575 local terms energy: -155.948962 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.310 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: 393 Temperature: 1.300000 Total energy: -416.351541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.351541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.040064 (E_RNA) where: Base-Base interactions energy: -298.762 where: short stacking energy: -99.434 Base-Backbone interact. energy: 0.010 local terms energy: -121.232699 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -474.309715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.309715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827755 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -133.531 Base-Backbone interact. energy: -1.018 local terms energy: -120.406323 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -615.098263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.098263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.411052 (E_RNA) where: Base-Base interactions energy: -444.629 where: short stacking energy: -175.959 Base-Backbone interact. energy: -0.355 local terms energy: -170.426942 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -601.190854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283140 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.322 local terms energy: -162.016492 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.238 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -593.508197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.508197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780368 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.001 local terms energy: -156.799750 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -587.361786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566992 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.043 local terms energy: -144.099731 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -596.499866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874838 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.436 local terms energy: -166.098607 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.886 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -566.851457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334547 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.166 local terms energy: -144.277323 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -576.936287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316523 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.038 local terms energy: -157.437080 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -563.219855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.572197 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.278 local terms energy: -149.299108 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -50.604 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -497.422292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002737 (E_RNA) where: Base-Base interactions energy: -380.915 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.577 local terms energy: -116.511323 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -403.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.092452 (E_RNA) where: Base-Base interactions energy: -307.102 where: short stacking energy: -104.403 Base-Backbone interact. energy: 2.551 local terms energy: -106.541276 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 7.669 (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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -613.074155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.074155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264755 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.008 local terms energy: -172.938501 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -610.559968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109713 (E_RNA) where: Base-Base interactions energy: -455.684 where: short stacking energy: -178.404 Base-Backbone interact. energy: -0.212 local terms energy: -155.214253 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.315 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.674694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771053 (E_RNA) where: Base-Base interactions energy: -449.389 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.001 local terms energy: -147.380317 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -46.175 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -588.593351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926624 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.001 local terms energy: -154.639219 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -588.613136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930040 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.003 local terms energy: -157.637360 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.784 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -576.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418637 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.003 local terms energy: -154.679009 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -566.018315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351875 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.001 local terms energy: -148.647630 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -564.154235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.154235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.741991 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.003 local terms energy: -149.796495 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -499.683822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.683822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849981 (E_RNA) where: Base-Base interactions energy: -375.349 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.841 local terms energy: -124.660101 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -34.503 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -401.244691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.244691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.339909 (E_RNA) where: Base-Base interactions energy: -301.943 where: short stacking energy: -108.945 Base-Backbone interact. energy: 4.059 local terms energy: -109.456550 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -27.831 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: 396 Temperature: 0.900000 Total energy: -605.338130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.710887 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -175.899 Base-Backbone interact. energy: -0.211 local terms energy: -159.811023 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -52.598 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.569406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755643 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.704595 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.315 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -598.310175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.310175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894565 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.074 local terms energy: -158.176207 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -593.518597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855867 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.000 local terms energy: -163.514537 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -577.375219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030346 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.006 local terms energy: -150.244272 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.462 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.967366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711798 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.003 local terms energy: -140.971647 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -560.102567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839728 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.245 local terms energy: -142.555857 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -43.346 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -558.236712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753219 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.487 local terms energy: -146.558633 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -506.682117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677065 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.219 local terms energy: -127.101064 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -391.342859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.342859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371636 (E_RNA) where: Base-Base interactions energy: -301.296 where: short stacking energy: -110.503 Base-Backbone interact. energy: 3.146 local terms energy: -98.221752 where: bonds (distance) C4'-P energy: -6.480 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -20.421 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.720863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.975332 (E_RNA) where: Base-Base interactions energy: -455.212 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.002 local terms energy: -155.761735 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -51.774 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -605.473349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.473349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.942816 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.257 local terms energy: -161.838305 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -596.564285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708870 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.001 local terms energy: -165.279836 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -578.572769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.883423 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.123 local terms energy: -144.174655 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.412 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -578.046115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.046115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411364 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.002 local terms energy: -144.233725 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -573.588523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891870 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.046 local terms energy: -154.423140 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -551.482322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369127 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.149 local terms energy: -138.894585 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -510.144303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.144303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915420 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -139.957 Base-Backbone interact. energy: -1.486 local terms energy: -123.541103 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -548.268317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.268317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.108365 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.002 local terms energy: -133.616136 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -407.231177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360864 (E_RNA) where: Base-Base interactions energy: -305.456 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.876 local terms energy: -108.029145 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -614.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.257915 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.122 local terms energy: -171.874533 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -608.544195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.544195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.773430 (E_RNA) where: Base-Base interactions energy: -452.014 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.007 local terms energy: -156.752592 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -587.543596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729017 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.037 local terms energy: -149.661739 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.210 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.608664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235363 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.575 local terms energy: -161.800926 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.124 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -577.554702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845356 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.001 local terms energy: -154.643609 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -574.639543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.639543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897824 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.576 local terms energy: -157.843450 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.461 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -567.833242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037711 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.011 local terms energy: -151.225646 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -519.966619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.787224 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -146.380 Base-Backbone interact. energy: 3.149 local terms energy: -136.629052 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -39.020 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -544.975753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264128 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.000 local terms energy: -128.057976 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -408.246490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.246490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.376328 (E_RNA) where: Base-Base interactions energy: -300.347 where: short stacking energy: -112.023 Base-Backbone interact. energy: 1.310 local terms energy: -115.339347 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -613.202722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.202722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414025 (E_RNA) where: Base-Base interactions energy: -450.612 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.001 local terms energy: -162.801704 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -600.881949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.881949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106362 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.122 local terms energy: -159.125596 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.160 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -595.048795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493367 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.057 local terms energy: -156.997944 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -590.713877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838921 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.122 local terms energy: -166.453194 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.034 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: 399 Temperature: 1.100000 Total energy: -588.837335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962332 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.000 local terms energy: -148.481323 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -575.221774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.772012 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.010 local terms energy: -142.460651 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -565.725385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284313 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.787 local terms energy: -153.219864 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -51.405 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -551.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861556 (E_RNA) where: Base-Base interactions energy: -422.578 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.002 local terms energy: -131.016227 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -508.592715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721464 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.584 local terms energy: -120.609149 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -394.713963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.179665 (E_RNA) where: Base-Base interactions energy: -298.878 where: short stacking energy: -101.233 Base-Backbone interact. energy: 4.638 local terms energy: -104.940304 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -611.802637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.802637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.973377 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.000 local terms energy: -170.298899 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.740414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055510 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.587 local terms energy: -164.381507 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -603.541253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896365 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -177.607 Base-Backbone interact. energy: 1.480 local terms energy: -162.834946 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -51.898 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -592.394241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721242 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.006 local terms energy: -156.287391 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -582.159515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845234 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.290 local terms energy: -153.394428 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -51.768 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -576.099110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541388 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -147.169538 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -570.186140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273314 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.591 local terms energy: -145.802716 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -560.095037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.095037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196765 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.002 local terms energy: -133.423403 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -525.081021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.081021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328502 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.243 local terms energy: -142.731167 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -420.831434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.831434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.318418 (E_RNA) where: Base-Base interactions energy: -322.201 where: short stacking energy: -110.726 Base-Backbone interact. energy: 0.109 local terms energy: -101.226951 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -26.395 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: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -615.704001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.704001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.880109 (E_RNA) where: Base-Base interactions energy: -450.328 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.041 local terms energy: -165.511496 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.077 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -606.784413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.118274 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.003 local terms energy: -161.790664 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -48.046 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: 401 Temperature: 1.000000 Total energy: -594.159641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115843 (E_RNA) where: Base-Base interactions energy: -439.843 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.001 local terms energy: -155.272689 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.574 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -599.581374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.581374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.968589 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.279 local terms energy: -159.230821 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -578.334525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805006 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.000 local terms energy: -142.177531 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.417 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -592.370536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367526 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.001 local terms energy: -155.602151 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -557.761147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.761147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324050 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.002 local terms energy: -147.623055 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -554.536346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964745 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.003 local terms energy: -137.895367 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -506.896765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.896765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021834 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -142.670 Base-Backbone interact. energy: 1.463 local terms energy: -127.798596 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -406.523716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.523716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.355058 (E_RNA) where: Base-Base interactions energy: -290.203 where: short stacking energy: -100.319 Base-Backbone interact. energy: 3.635 local terms energy: -125.786841 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -624.045754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.045754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.603778 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.001 local terms energy: -179.004661 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.698 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -610.277561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.574991 (E_RNA) where: Base-Base interactions energy: -445.290 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.745 local terms energy: -164.539619 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -50.023 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -606.116061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490796 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.000 local terms energy: -171.671812 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -588.189129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604112 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.250735 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.976 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -583.728832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405507 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.003 local terms energy: -148.061278 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -578.262753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855883 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.003 local terms energy: -142.237968 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -569.767374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023567 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.001 local terms energy: -139.766644 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -560.874833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.874833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955818 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.004 local terms energy: -138.156355 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -501.850246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363841 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.388 local terms energy: -134.851988 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 4.514 (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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -406.173813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.524456 (E_RNA) where: Base-Base interactions energy: -296.632 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.039 local terms energy: -115.853529 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -620.826158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.826158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.014044 (E_RNA) where: Base-Base interactions energy: -455.314 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.000 local terms energy: -165.699940 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -609.150955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.150955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.372349 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.004 local terms energy: -169.684409 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -50.595 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -598.419069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.419069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632541 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.123 local terms energy: -162.394325 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -50.655 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -600.602608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157349 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.451 local terms energy: -163.747483 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -590.559434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690028 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.047 local terms energy: -153.687115 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.588 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -580.761626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416913 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.042 local terms energy: -155.793335 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -560.378936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.378936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909109 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.002 local terms energy: -132.507630 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -566.548144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771782 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.125 local terms energy: -144.288489 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -499.575379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.575379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.493639 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -144.403 Base-Backbone interact. energy: 1.698 local terms energy: -122.752116 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -41.326 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -414.925203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.925203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.343157 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -113.798 Base-Backbone interact. energy: -0.396 local terms energy: -105.627096 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -611.671780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.818126 (E_RNA) where: Base-Base interactions energy: -450.771 where: short stacking energy: -177.807 Base-Backbone interact. energy: -0.001 local terms energy: -161.045766 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -616.258288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.522625 (E_RNA) where: Base-Base interactions energy: -447.644 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.001 local terms energy: -168.878105 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.716 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -599.600760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700182 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.197 local terms energy: -159.912094 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -586.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257546 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.235 local terms energy: -154.895705 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.342063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118924 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.155 local terms energy: -160.841771 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.150 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -574.898892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.898892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691682 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.284 local terms energy: -158.903676 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -573.408421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747888 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.012 local terms energy: -158.760129 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -565.354682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756308 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.002 local terms energy: -145.945864 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -499.177233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990787 (E_RNA) where: Base-Base interactions energy: -384.657 where: short stacking energy: -145.394 Base-Backbone interact. energy: 0.903 local terms energy: -116.236522 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.687 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -403.423510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.423510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.002051 (E_RNA) where: Base-Base interactions energy: -307.119 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.425 local terms energy: -103.458257 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.123668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396518 (E_RNA) where: Base-Base interactions energy: -449.531 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.002 local terms energy: -158.864125 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -48.838 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.892984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015756 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.122 local terms energy: -166.289129 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -608.302379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.451085 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.001 local terms energy: -163.570317 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.847 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -577.863776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.863776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100177 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.683 local terms energy: -146.268986 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -588.919991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267524 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.015 local terms energy: -157.026362 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -585.275814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456042 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.042 local terms energy: -161.071980 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -577.068349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222369 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.244 local terms energy: -155.593887 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -567.373353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805793 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.473 local terms energy: -148.444456 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -510.556674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.556674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.924857 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -145.876 Base-Backbone interact. energy: 0.290 local terms energy: -113.592110 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -433.227866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.227866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386025 (E_RNA) where: Base-Base interactions energy: -323.469 where: short stacking energy: -112.828 Base-Backbone interact. energy: -2.153 local terms energy: -110.764377 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -621.260722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.716669 (E_RNA) where: Base-Base interactions energy: -453.405 where: short stacking energy: -178.645 Base-Backbone interact. energy: -0.004 local terms energy: -168.307462 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -599.033567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099641 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.127 local terms energy: -154.805635 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -597.329114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.630852 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.239 local terms energy: -152.661633 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -592.172848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776318 (E_RNA) where: Base-Base interactions energy: -445.341 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.003 local terms energy: -147.432047 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -45.190 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -588.128100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385794 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.008 local terms energy: -158.858002 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -566.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773680 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.012 local terms energy: -152.985396 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -567.701796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367509 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.000 local terms energy: -145.114748 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -562.158460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995734 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.008 local terms energy: -153.123405 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -512.071739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.071739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.830130 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -136.675 Base-Backbone interact. energy: 1.181 local terms energy: -137.721609 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -431.012627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.012627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.674207 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.938 local terms energy: -98.557895 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -613.653180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.653180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.774722 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.001 local terms energy: -167.909693 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -601.549289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874575 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.001 local terms energy: -166.045709 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -602.247542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.247542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688715 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.001 local terms energy: -164.374982 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -589.403806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.958657 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.002 local terms energy: -162.243302 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -579.427151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.427151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978423 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.001 local terms energy: -153.328779 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -581.932883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031555 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.315 local terms energy: -142.368945 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -563.417847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.417847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823156 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.129 local terms energy: -147.489938 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -520.429947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.429947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255789 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -144.650 Base-Backbone interact. energy: 1.538 local terms energy: -133.121520 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.826 (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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -558.136444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631690 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.162 local terms energy: -144.130334 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -47.571 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -399.630893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.630893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.439616 (E_RNA) where: Base-Base interactions energy: -301.246 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.997 local terms energy: -103.196498 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -22.357 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -611.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.963870 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.001 local terms energy: -164.205990 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -604.378135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.378135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726402 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.574 local terms energy: -162.905771 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -50.490 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -594.172237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576331 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.001 local terms energy: -154.116358 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -600.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892546 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.000 local terms energy: -161.965854 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -580.435916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708265 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.001 local terms energy: -152.025194 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -579.003953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421318 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.870 local terms energy: -153.163403 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -567.572173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679229 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.089 local terms energy: -144.801218 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -516.012392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.012392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.965032 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -141.013 Base-Backbone interact. energy: 3.952 local terms energy: -135.727494 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -390.422428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.593068 (E_RNA) where: Base-Base interactions energy: -287.207 where: short stacking energy: -104.182 Base-Backbone interact. energy: 0.985 local terms energy: -115.370941 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 11.171 (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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -556.521368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247640 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.002 local terms energy: -136.386635 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.864 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -619.043229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.043229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.303500 (E_RNA) where: Base-Base interactions energy: -454.547 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.001 local terms energy: -164.755618 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -611.256594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.580174 (E_RNA) where: Base-Base interactions energy: -447.112 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.123 local terms energy: -164.345747 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -600.813730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336899 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.084090 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.465 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -591.733783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997046 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.008 local terms energy: -159.970985 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -577.619495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784701 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.009 local terms energy: -144.554044 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -572.742405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927640 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.038 local terms energy: -146.923324 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -572.862888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168040 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.286 local terms energy: -150.928871 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -507.774625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.774625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547124 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -138.477 Base-Backbone interact. energy: -1.537 local terms energy: -126.489549 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -397.711517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.711517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.736839 (E_RNA) where: Base-Base interactions energy: -301.622 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.257 local terms energy: -102.857989 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -553.629009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977879 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.217 local terms energy: -131.909309 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -609.930704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.930704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.321153 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.243 local terms energy: -162.779779 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -608.884976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.884976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115673 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.099869 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.582 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -585.278156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.278156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670120 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.166 local terms energy: -153.604710 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -591.200746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809004 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.002 local terms energy: -156.208152 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.036 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: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -578.351910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613275 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.001 local terms energy: -145.960237 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -556.640471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571401 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.151 local terms energy: -141.157449 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -572.509702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.509702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830106 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.013 local terms energy: -151.798260 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -519.130133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.130133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.613933 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -148.376 Base-Backbone interact. energy: 2.712 local terms energy: -118.820371 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -546.756584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.756584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404776 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.002 local terms energy: -147.088584 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.493 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -381.458989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.109364 (E_RNA) where: Base-Base interactions energy: -282.592 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.967 local terms energy: -107.550568 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.520788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.520788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.902047 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.010 local terms energy: -158.644725 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -608.522394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808748 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.000 local terms energy: -161.979152 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -609.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.133063 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.212 local terms energy: -162.240719 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -598.355556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412009 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.000 local terms energy: -167.112711 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -579.544338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034859 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.003 local terms energy: -146.874470 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -569.183995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707704 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.009 local terms energy: -136.033390 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -49.743 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -551.248949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.806884 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.007 local terms energy: -146.241499 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -555.290436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803532 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.001 local terms energy: -136.792745 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -46.362 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -509.194017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.194017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542715 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -146.829 Base-Backbone interact. energy: 1.968 local terms energy: -121.346278 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -380.418600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.418600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.084931 (E_RNA) where: Base-Base interactions energy: -290.946 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.167 local terms energy: -94.972563 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -616.857941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.857941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973387 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.000 local terms energy: -170.985532 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -602.353864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514525 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.002 local terms energy: -162.490832 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -46.961 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -594.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823929 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.412 local terms energy: -162.734539 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -608.332355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.332355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036093 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.043 local terms energy: -163.991937 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.621 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.716578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995934 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.044 local terms energy: -147.677434 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.024242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.502774 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.213 local terms energy: -147.901769 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -570.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297126 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.123 local terms energy: -149.978361 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -557.288899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.288899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.583063 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.006 local terms energy: -137.471436 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -510.421447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334685 (E_RNA) where: Base-Base interactions energy: -387.754 where: short stacking energy: -141.029 Base-Backbone interact. energy: 1.052 local terms energy: -128.633490 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -374.743592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.743592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211034 (E_RNA) where: Base-Base interactions energy: -281.681 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.388 local terms energy: -100.142356 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -614.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.067327 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.048 local terms energy: -170.231642 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -597.033885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427147 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.001 local terms energy: -163.320137 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.914 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -590.863212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.863212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405237 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.042 local terms energy: -148.680814 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.448802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609639 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.008 local terms energy: -158.797000 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -575.482029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924738 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.002 local terms energy: -149.509200 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -570.735405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060308 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.581 local terms energy: -146.226937 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -558.601705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854128 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.000 local terms energy: -135.057559 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -569.039453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.039453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617679 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.240 local terms energy: -147.962487 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -45.913 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -501.751428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.751428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.946666 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -128.698 Base-Backbone interact. energy: 0.289 local terms energy: -129.677577 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -35.558 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -361.093766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.093766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955703 (E_RNA) where: Base-Base interactions energy: -275.325 where: short stacking energy: -94.128 Base-Backbone interact. energy: 1.171 local terms energy: -95.800846 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -614.365420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.365420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788633 (E_RNA) where: Base-Base interactions energy: -452.717 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.001 local terms energy: -162.070643 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.272404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.272404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033774 (E_RNA) where: Base-Base interactions energy: -446.117 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.010 local terms energy: -157.906862 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -51.687 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -601.172820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432522 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.001 local terms energy: -154.744034 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.166 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -592.511448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920599 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.001 local terms energy: -158.873416 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -583.974891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148593 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.001 local terms energy: -157.101417 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.902 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -587.803556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090722 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.050 local terms energy: -169.333767 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -563.301291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.621103 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.159 local terms energy: -143.024695 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -544.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005463 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.004 local terms energy: -132.373582 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -498.947148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.947148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576550 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -135.693 Base-Backbone interact. energy: -2.825 local terms energy: -115.863917 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -39.436 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -371.235148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.235148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.519135 (E_RNA) where: Base-Base interactions energy: -276.089 where: short stacking energy: -97.981 Base-Backbone interact. energy: 0.686 local terms energy: -102.116214 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.632730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887188 (E_RNA) where: Base-Base interactions energy: -449.320 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.003 local terms energy: -157.564582 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.221 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -603.956902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065557 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -176.105 Base-Backbone interact. energy: -0.014 local terms energy: -157.843041 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.392 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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -593.903175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023891 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.493 local terms energy: -155.523259 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -591.583963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963190 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.003 local terms energy: -157.645762 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -583.106497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.106497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545067 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.010 local terms energy: -148.877631 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -587.349849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869314 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.001 local terms energy: -140.853340 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -570.027524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.309674 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.004 local terms energy: -150.207468 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -558.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839624 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.006 local terms energy: -139.525850 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -517.046465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.046465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.174742 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -150.243 Base-Backbone interact. energy: 4.556 local terms energy: -128.520589 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -389.196989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.196989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.400971 (E_RNA) where: Base-Base interactions energy: -294.930 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.755 local terms energy: -100.715256 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -613.442223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.690027 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.004 local terms energy: -166.998835 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.395 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -601.147118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.147118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396105 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.212 local terms energy: -160.971378 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -594.115881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695806 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.241 local terms energy: -156.192294 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.803 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -587.007991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717594 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.243 local terms energy: -148.816158 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.200 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -585.690242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.690242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802360 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.001 local terms energy: -152.879743 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -580.389643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494587 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.000 local terms energy: -155.915594 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -569.952620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584132 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.001 local terms energy: -147.927584 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -555.963578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491573 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.004 local terms energy: -141.297991 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -496.290541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.090201 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -139.657 Base-Backbone interact. energy: 2.802 local terms energy: -111.980796 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -386.340388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.340388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.824060 (E_RNA) where: Base-Base interactions energy: -278.236 where: short stacking energy: -96.862 Base-Backbone interact. energy: 2.577 local terms energy: -118.165109 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.025869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211080 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.002 local terms energy: -160.894664 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.665 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -606.599376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729229 (E_RNA) where: Base-Base interactions energy: -438.592 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.619 local terms energy: -167.518110 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -51.268 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -604.988648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141801 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.042 local terms energy: -161.615967 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -582.371163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659065 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.172 local terms energy: -147.258434 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -586.551633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.699328 (E_RNA) where: Base-Base interactions energy: -447.990 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.002 local terms energy: -138.707460 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -51.046 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -581.938641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654964 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.002 local terms energy: -152.269299 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -568.518905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973285 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.151 local terms energy: -140.599822 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -571.152647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.152647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682096 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.000 local terms energy: -146.242242 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -500.811528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244167 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -140.883 Base-Backbone interact. energy: 4.564 local terms energy: -126.322897 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -405.878738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.878738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.250599 (E_RNA) where: Base-Base interactions energy: -314.480 where: short stacking energy: -108.375 Base-Backbone interact. energy: 0.917 local terms energy: -96.687146 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -610.145793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210830 (E_RNA) where: Base-Base interactions energy: -456.353 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.001 local terms energy: -153.856777 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.015 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -605.541954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746586 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.278 local terms energy: -160.386422 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.299 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.524561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.524561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976885 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.009 local terms energy: -159.998002 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.079 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.565919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850246 (E_RNA) where: Base-Base interactions energy: -437.327 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.001 local terms energy: -152.521857 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.394 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -596.654022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775455 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.124 local terms energy: -153.701971 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -578.755528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189209 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.002 local terms energy: -161.819163 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.434 (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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -573.009993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524488 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.133 local terms energy: -144.069315 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -48.535 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -547.042770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.042770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179638 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.005 local terms energy: -133.815891 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -512.405101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.405101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.832665 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.691 local terms energy: -128.250007 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -39.834 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -421.301252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.301252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.970584 (E_RNA) where: Base-Base interactions energy: -316.791 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.163 local terms energy: -111.016486 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -619.677811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.677811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.973068 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.239 local terms energy: -173.711738 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.814 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -611.180463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.180463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724575 (E_RNA) where: Base-Base interactions energy: -453.994 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.002 local terms energy: -157.728272 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.871 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.837983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.296170 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.599 local terms energy: -156.569927 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.775 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -593.741924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104948 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.156 local terms energy: -157.494291 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -580.930247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220281 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.002 local terms energy: -146.925184 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -579.284353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649732 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.008 local terms energy: -144.322473 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.600 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -567.158916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721865 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.169 local terms energy: -144.358825 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -555.380096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741759 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.576 local terms energy: -150.198752 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.243 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -507.115390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.236038 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -139.356 Base-Backbone interact. energy: 0.541 local terms energy: -126.667273 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -38.165 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -412.339892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.339892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477903 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -100.215 Base-Backbone interact. energy: 4.493 local terms energy: -106.841721 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.678870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143353 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.001 local terms energy: -168.459759 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.281 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.799873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.121678 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -159.082384 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.618 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -592.593141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.593141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935642 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.000 local terms energy: -158.555008 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.437 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -599.496041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756819 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.000 local terms energy: -163.875933 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -584.293940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616099 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.122 local terms energy: -150.223877 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -579.546797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.130418 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.000 local terms energy: -153.787107 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.341 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -534.701720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345742 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.006 local terms energy: -127.970468 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -555.566784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220280 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.003 local terms energy: -146.939646 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -46.865 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -508.524892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.116773 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.229 local terms energy: -141.905758 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -407.646679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.646679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.422372 (E_RNA) where: Base-Base interactions energy: -317.654 where: short stacking energy: -110.299 Base-Backbone interact. energy: 1.085 local terms energy: -99.853701 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -612.019844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.019844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.178230 (E_RNA) where: Base-Base interactions energy: -447.693 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.282 local terms energy: -164.202734 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -598.684195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.058715 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.002 local terms energy: -161.481541 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.695 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -588.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946545 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -149.715671 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.280 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -585.859285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511615 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.005 local terms energy: -157.730612 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.690 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -583.135757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848353 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.002 local terms energy: -152.622082 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.917 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -565.862929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284926 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.575 local terms energy: -148.093833 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.425 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -584.196053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531399 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.002 local terms energy: -156.497628 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -557.275271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130551 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.004 local terms energy: -142.213751 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -520.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833324 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -152.313 Base-Backbone interact. energy: -1.893 local terms energy: -129.004638 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -41.772 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -405.467010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.467010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.257684 (E_RNA) where: Base-Base interactions energy: -302.112 where: short stacking energy: -101.945 Base-Backbone interact. energy: 0.295 local terms energy: -110.440461 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -607.678256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.795517 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -176.623 Base-Backbone interact. energy: -0.158 local terms energy: -160.726907 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.829 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -611.301157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.690537 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.002 local terms energy: -168.746192 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -589.667366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799612 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.131 local terms energy: -164.194115 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -591.959093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080187 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.003 local terms energy: -151.457032 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -592.803717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.803717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112485 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.754 local terms energy: -164.083732 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -574.116666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565172 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.001 local terms energy: -140.689157 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -586.682027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840327 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.002 local terms energy: -148.988100 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -554.679747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786994 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.000 local terms energy: -138.311868 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -521.776219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.776219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564143 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -141.473 Base-Backbone interact. energy: 1.690 local terms energy: -133.920161 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -411.596385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.596385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.493452 (E_RNA) where: Base-Base interactions energy: -322.367 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.131 local terms energy: -96.995505 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.522685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065259 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.010 local terms energy: -156.154970 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.520 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -600.354621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.354621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640270 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.152 local terms energy: -157.576530 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -604.683732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885016 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.002 local terms energy: -164.881699 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -595.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283845 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.001 local terms energy: -155.388926 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -577.655044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252229 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.002 local terms energy: -152.571914 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.338 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -582.292150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058778 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.001 local terms energy: -146.823864 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.240 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -559.150723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680775 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.004 local terms energy: -145.523221 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -47.489 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: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -526.753459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.753459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.344621 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.676 local terms energy: -127.869494 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -556.561404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695341 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.000 local terms energy: -142.511106 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.994 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -401.244099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.244099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.581660 (E_RNA) where: Base-Base interactions energy: -307.217 where: short stacking energy: -106.798 Base-Backbone interact. energy: 3.054 local terms energy: -102.418010 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 5.338 (S_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: 424 Temperature: 0.900000 Total energy: -618.837912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.837912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.936526 (E_RNA) where: Base-Base interactions energy: -444.261 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.008 local terms energy: -174.689366 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -603.481086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.971567 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.257488 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.259 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.257680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613407 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.041 local terms energy: -165.183714 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.143 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -593.355876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.355876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767744 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.010 local terms energy: -162.309513 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -590.491974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149902 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.197 local terms energy: -156.558107 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -566.753494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496740 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.156 local terms energy: -144.479523 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -566.494206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866499 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.008 local terms energy: -142.396073 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -48.132 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -530.060475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.060475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752187 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -155.509 Base-Backbone interact. energy: 1.643 local terms energy: -132.464390 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -39.431 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -537.790540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402881 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.047 local terms energy: -128.357927 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -46.968 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -409.199853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.199853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.068130 (E_RNA) where: Base-Base interactions energy: -301.685 where: short stacking energy: -108.208 Base-Backbone interact. energy: 0.253 local terms energy: -112.635801 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -26.330 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -605.626293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.626293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042256 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.602 local terms energy: -166.754229 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -606.315176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.315176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570109 (E_RNA) where: Base-Base interactions energy: -446.587 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.042 local terms energy: -159.941502 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -603.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628376 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.001 local terms energy: -165.319166 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.894 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -607.205498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.205498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465089 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.378481 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.602 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.967377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153177 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.008 local terms energy: -148.690313 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.659 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -569.444121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825498 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.023 local terms energy: -137.672444 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -49.015 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -567.579493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783730 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.000 local terms energy: -138.867613 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -559.128538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613044 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.367 local terms energy: -143.786189 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -522.232335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.029384 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -154.693 Base-Backbone interact. energy: 0.432 local terms energy: -129.260930 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -38.762 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -393.963790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.963790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.839236 (E_RNA) where: Base-Base interactions energy: -301.768 where: short stacking energy: -111.130 Base-Backbone interact. energy: 2.737 local terms energy: -100.808511 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 5.875 (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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -596.000382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231806 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.000 local terms energy: -163.196909 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.434 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -598.576629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.610008 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.000 local terms energy: -162.056496 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -613.996749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.996749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164013 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.001 local terms energy: -171.310109 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.254 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.418384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558880 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.004 local terms energy: -149.856988 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -52.065 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -581.348728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.348728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890797 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -151.860841 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -568.496876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358265 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.008 local terms energy: -143.110540 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -49.774 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -563.906978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444279 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -144.849701 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -567.856341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222671 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.002 local terms energy: -146.428368 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -512.090802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.926351 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -144.831 Base-Backbone interact. energy: 1.130 local terms energy: -124.936488 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -398.480738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.480738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.879303 (E_RNA) where: Base-Base interactions energy: -297.749 where: short stacking energy: -104.851 Base-Backbone interact. energy: -1.111 local terms energy: -108.019748 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -25.294 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -605.492939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.492939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917454 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.291 local terms energy: -165.788337 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -48.977 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.414802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.414802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528124 (E_RNA) where: Base-Base interactions energy: -444.827 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.001 local terms energy: -162.699925 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.470 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: 427 Temperature: 1.000000 Total energy: -595.232008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.232008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373271 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.733 local terms energy: -160.444035 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.591 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -597.787540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232372 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.579 local terms energy: -158.469912 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -50.006 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -583.949751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182243 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.002 local terms energy: -142.347196 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -574.371535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647315 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.124 local terms energy: -140.102098 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -576.825826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034743 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.000 local terms energy: -147.263638 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -563.647656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796299 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.002 local terms energy: -135.361011 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -48.718 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -509.952415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.952415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721077 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -151.553 Base-Backbone interact. energy: 1.334 local terms energy: -118.112757 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -401.128089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.128089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.241480 (E_RNA) where: Base-Base interactions energy: -308.478 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.415 local terms energy: -99.348679 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -615.609208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.609208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.029171 (E_RNA) where: Base-Base interactions energy: -456.152 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.000 local terms energy: -159.876681 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.011867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334834 (E_RNA) where: Base-Base interactions energy: -440.479 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.003 local terms energy: -161.853658 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.658 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -594.355058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901316 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.053 local terms energy: -165.391920 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -586.024005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357485 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.002 local terms energy: -162.273874 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -581.827530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086930 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.244 local terms energy: -147.970865 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.259 (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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -582.609508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739764 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.003 local terms energy: -157.536314 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -571.520855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276569 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.240 local terms energy: -150.931058 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -559.585441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348524 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.001 local terms energy: -139.090837 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -521.128259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.128259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.745315 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -147.424 Base-Backbone interact. energy: 2.505 local terms energy: -127.708618 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -389.288075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.514671 (E_RNA) where: Base-Base interactions energy: -285.984 where: short stacking energy: -109.534 Base-Backbone interact. energy: 0.296 local terms energy: -111.826903 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -616.584763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.584763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.645684 (E_RNA) where: Base-Base interactions energy: -451.168 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.002 local terms energy: -165.475193 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.807621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065078 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -168.188940 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -588.970566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481951 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.015 local terms energy: -155.503234 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658952 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.372 local terms energy: -159.566983 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -585.977475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727623 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.280 local terms energy: -155.735653 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -577.733161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997876 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.156 local terms energy: -152.616824 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -585.316123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710371 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -164.592116 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -555.593194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.105882 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.002 local terms energy: -136.774789 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.045 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -522.496758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.496758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037620 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -151.975 Base-Backbone interact. energy: -1.114 local terms energy: -119.309397 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -389.590457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.425845 (E_RNA) where: Base-Base interactions energy: -289.428 where: short stacking energy: -106.574 Base-Backbone interact. energy: 0.864 local terms energy: -108.861340 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 7.835 (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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -623.025881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.025881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.196363 (E_RNA) where: Base-Base interactions energy: -453.276 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.001 local terms energy: -169.919533 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -600.587734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774021 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.156 local terms energy: -164.032011 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -48.334 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: 430 Temperature: 1.000000 Total energy: -588.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032261 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -158.433165 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -590.969718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081282 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.001 local terms energy: -155.688068 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -585.823980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.823980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259402 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.001 local terms energy: -144.916838 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.783 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -565.915419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337881 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.044 local terms energy: -141.586539 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -573.265119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.794032 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.041 local terms energy: -150.451438 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -564.682942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421887 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.872 local terms energy: -145.585675 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -414.386702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.386702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.633079 (E_RNA) where: Base-Base interactions energy: -317.281 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.158 local terms energy: -105.194000 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 8.246 (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: 430 Temperature: 1.350000 Total energy: -515.530002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.530002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897396 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -140.310 Base-Backbone interact. energy: 2.001 local terms energy: -131.621755 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -39.925 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -614.371285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.371285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.377343 (E_RNA) where: Base-Base interactions energy: -447.118 where: short stacking energy: -176.768 Base-Backbone interact. energy: -0.298 local terms energy: -166.961220 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -605.928033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102201 (E_RNA) where: Base-Base interactions energy: -444.149 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.280 local terms energy: -163.142603 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -586.187282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.187282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511919 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.575 local terms energy: -159.615904 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.731142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272273 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.232 local terms energy: -148.635441 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -579.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760219 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.257 local terms energy: -153.816920 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -580.221004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494680 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.002 local terms energy: -154.426891 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -570.855656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187095 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.291 local terms energy: -152.940995 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -569.201318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335472 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.000 local terms energy: -137.733561 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.456 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -422.645615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.645615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.135421 (E_RNA) where: Base-Base interactions energy: -311.503 where: short stacking energy: -107.297 Base-Backbone interact. energy: 3.445 local terms energy: -119.077762 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 4.490 (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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -492.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.000243 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -145.662 Base-Backbone interact. energy: 1.295 local terms energy: -104.946666 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -612.094150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.094150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.176211 (E_RNA) where: Base-Base interactions energy: -451.811 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.176 local terms energy: -160.758311 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -600.155682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.155682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316113 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.165 local terms energy: -165.167484 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.844 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: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.156944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919394 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.001 local terms energy: -150.442946 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.517 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -589.494298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.494298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756580 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.007 local terms energy: -149.176456 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -573.857014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224139 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.157 local terms energy: -149.447990 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -575.079214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629698 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.839 local terms energy: -154.480165 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -565.739239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918242 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -160.220 Base-Backbone interact. energy: 0.744 local terms energy: -152.558363 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -564.663435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.696314 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.335 local terms energy: -153.477585 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -508.355645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.355645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845183 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -146.602 Base-Backbone interact. energy: 0.970 local terms energy: -119.998162 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -406.970141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.970141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.873032 (E_RNA) where: Base-Base interactions energy: -308.438 where: short stacking energy: -101.641 Base-Backbone interact. energy: 0.858 local terms energy: -107.293441 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 7.903 (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: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -607.397676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.397676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552601 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.003 local terms energy: -168.442926 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -609.620026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.620026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456627 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.000 local terms energy: -172.184688 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -48.492 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.489985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.977299 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.000 local terms energy: -166.737531 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -591.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479500 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -165.396 Base-Backbone interact. energy: 0.648 local terms energy: -160.240501 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -587.016917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.016917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295854 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.006 local terms energy: -148.545291 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -569.958186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303856 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.043 local terms energy: -161.574709 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.924 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -582.607707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.607707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.010081 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.211 local terms energy: -153.984208 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -555.582603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.897223 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.008 local terms energy: -143.687405 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.240 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -498.055686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.055686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503594 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -140.294 Base-Backbone interact. energy: -1.265 local terms energy: -127.409156 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -404.417138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.417138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.534591 (E_RNA) where: Base-Base interactions energy: -301.836 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.686 local terms energy: -109.012068 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.579752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.982113 (E_RNA) where: Base-Base interactions energy: -443.852 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.002 local terms energy: -162.244031 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -601.723007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105528 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.000 local terms energy: -156.289309 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -598.265957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.551892 (E_RNA) where: Base-Base interactions energy: -445.198 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.002 local terms energy: -153.401879 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -588.106105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379970 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.000 local terms energy: -162.896224 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -577.119949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511622 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.004 local terms energy: -148.491542 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -575.591779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.231399 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.217 local terms energy: -144.972181 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -566.546114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170340 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.127 local terms energy: -144.391471 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -545.858110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362158 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.123 local terms energy: -126.878112 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -499.087733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.087733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980903 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -141.450 Base-Backbone interact. energy: -0.704 local terms energy: -123.167213 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -384.504059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.504059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602362 (E_RNA) where: Base-Base interactions energy: -288.373 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.808 local terms energy: -103.420728 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 8.098 (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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -610.209318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.209318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434980 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.015 local terms energy: -163.726655 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.913 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -602.502422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.502422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253473 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.238969 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.209 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -604.524488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.524488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.647123 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.000 local terms energy: -167.810559 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -48.196 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: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -590.678788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.678788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358695 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.045 local terms energy: -150.463821 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.142727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352185 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.000 local terms energy: -152.947995 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -576.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000381 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.390 local terms energy: -151.039772 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.025 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -565.711274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.711274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637380 (E_RNA) where: Base-Base interactions energy: -426.079 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.044 local terms energy: -140.794824 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -521.127426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.127426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.487203 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -144.308 Base-Backbone interact. energy: 0.456 local terms energy: -136.440633 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -542.656237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.656237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589084 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.001 local terms energy: -125.007247 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -397.066803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.066803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664924 (E_RNA) where: Base-Base interactions energy: -299.118 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.793 local terms energy: -104.753704 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -616.081123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.081123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.453437 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.001 local terms energy: -170.456341 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -599.956478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273911 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.162 local terms energy: -169.580173 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -603.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788766 (E_RNA) where: Base-Base interactions energy: -446.397 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.413 local terms energy: -156.978582 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.860 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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -583.186574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.818219 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.002 local terms energy: -151.203155 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -584.465763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774407 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.631 local terms energy: -155.814211 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.498 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -578.772981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470259 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.001 local terms energy: -148.326917 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -525.315939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.315939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877541 (E_RNA) where: Base-Base interactions energy: -386.164 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.193 local terms energy: -139.731888 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -555.286422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.286422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015032 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.007 local terms energy: -142.879747 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -559.157266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.608001 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.002 local terms energy: -143.039069 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -398.918693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.918693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.507223 (E_RNA) where: Base-Base interactions energy: -301.529 where: short stacking energy: -105.342 Base-Backbone interact. energy: -1.187 local terms energy: -101.791762 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -609.005810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.043881 (E_RNA) where: Base-Base interactions energy: -449.511 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.001 local terms energy: -159.819960 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -609.478029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.478029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.686293 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.050 local terms energy: -167.981670 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -600.584125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.584125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751045 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.000 local terms energy: -162.290491 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.002 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -593.621509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.819966 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -165.905127 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.419 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -576.054972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333708 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.021 local terms energy: -147.254475 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -565.876855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.876855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.697798 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.044 local terms energy: -139.965741 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -531.879434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.879434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.570494 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -144.868 Base-Backbone interact. energy: 0.555 local terms energy: -137.953262 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.691 (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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -566.330491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.565440 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.010 local terms energy: -148.505870 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -559.030455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151073 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.420 local terms energy: -143.967658 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -404.279679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.279679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.639549 (E_RNA) where: Base-Base interactions energy: -303.712 where: short stacking energy: -110.931 Base-Backbone interact. energy: 1.313 local terms energy: -104.240648 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -24.721 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -612.841669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.841669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106095 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.001 local terms energy: -169.742875 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.635 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -606.479182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882404 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.001 local terms energy: -173.307086 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -602.911645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338946 (E_RNA) where: Base-Base interactions energy: -453.711 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.290 local terms energy: -149.337638 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -599.546929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808189 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.001 local terms energy: -159.378952 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -585.409263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086118 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.290 local terms energy: -153.534191 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -578.849429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.022097 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.241 local terms energy: -146.006339 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -578.263130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.392912 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.003 local terms energy: -152.775092 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -525.675249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.675249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.005255 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -133.738 Base-Backbone interact. energy: 1.220 local terms energy: -148.566588 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -544.912758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029701 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.008 local terms energy: -127.135955 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -408.936693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.936693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.039485 (E_RNA) where: Base-Base interactions energy: -297.916 where: short stacking energy: -109.635 Base-Backbone interact. energy: -0.401 local terms energy: -115.721769 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -26.352 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: 439 Temperature: 0.900000 Total energy: -607.658400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.945396 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.001 local terms energy: -167.098849 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -610.135754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.135754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.379915 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.580 local terms energy: -164.245423 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -601.687625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.062673 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.001 local terms energy: -162.429459 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -585.352432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709004 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.164 local terms energy: -146.117517 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -50.383 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -576.272483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816681 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.122 local terms energy: -155.262571 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.530 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -584.273778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638448 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.002 local terms energy: -157.535908 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -579.826417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446284 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.339 local terms energy: -145.395961 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -45.486 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -551.890267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330901 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.002 local terms energy: -135.656878 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -516.740580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.740580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092507 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -147.271 Base-Backbone interact. energy: 0.679 local terms energy: -132.541490 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -423.962782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.962782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.976967 (E_RNA) where: Base-Base interactions energy: -315.151 where: short stacking energy: -110.525 Base-Backbone interact. energy: 0.171 local terms energy: -114.996911 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 6.014 (S_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: -610.236599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.236599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448536 (E_RNA) where: Base-Base interactions energy: -448.737 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.000 local terms energy: -163.174828 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -601.355388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642800 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -169.072 Base-Backbone interact. energy: 0.477 local terms energy: -161.134373 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -597.170540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507417 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.050 local terms energy: -158.540896 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.518 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -596.982011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338954 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.001 local terms energy: -154.891320 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -590.506369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676201 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.002 local terms energy: -158.501432 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -47.865 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -574.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458311 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.001 local terms energy: -146.643796 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -555.692487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507189 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.013 local terms energy: -134.730865 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -567.068308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.068308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351492 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.002 local terms energy: -146.488849 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -523.569208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.569208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.230450 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.137 local terms energy: -125.294033 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.511 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -417.347890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.347890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.635803 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.821 local terms energy: -109.490301 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -614.825330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.825330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.941388 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.238 local terms energy: -164.720073 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -601.778788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178431 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.002 local terms energy: -161.843402 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -588.798942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.589833 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.000 local terms energy: -159.780875 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -589.381304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517659 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -148.815214 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -597.258939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366381 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.013 local terms energy: -151.171313 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -591.016568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147578 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.001 local terms energy: -150.655591 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.991 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -567.146805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596448 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.012 local terms energy: -135.324559 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -555.090047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395287 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.591 local terms energy: -141.076356 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -515.421234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.421234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.049775 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.441 local terms energy: -122.575187 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -417.657930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.657930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.868082 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.678 local terms energy: -106.457815 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 6.210 (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: 442 Temperature: 0.900000 Total energy: -617.673182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.673182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.895080 (E_RNA) where: Base-Base interactions energy: -452.922 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.002 local terms energy: -164.971831 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -53.239 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -615.797457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.797457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.947832 (E_RNA) where: Base-Base interactions energy: -451.274 where: short stacking energy: -174.593 Base-Backbone interact. energy: -0.003 local terms energy: -164.671657 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.204 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -603.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777021 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.122 local terms energy: -168.668504 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -581.775608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086171 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.002 local terms energy: -158.712154 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.711 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -582.639299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776857 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -148.451925 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -569.472862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155093 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.580 local terms energy: -146.552580 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -560.626327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170523 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.007 local terms energy: -141.994234 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -44.965 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: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -545.590105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.882058 (E_RNA) where: Base-Base interactions energy: -407.164 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.002 local terms energy: -140.137858 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -503.293142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.293142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.071964 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -145.556 Base-Backbone interact. energy: -1.039 local terms energy: -123.903512 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -37.566 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: 442 Temperature: 1.350000 Total energy: -423.239150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.239150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.869046 (E_RNA) where: Base-Base interactions energy: -324.002 where: short stacking energy: -104.699 Base-Backbone interact. energy: 0.309 local terms energy: -101.176219 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.124660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.534872 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.158 local terms energy: -167.038736 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -609.374911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.374911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739298 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -172.552 Base-Backbone interact. energy: 0.271 local terms energy: -172.547024 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -604.022680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.022680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.149775 (E_RNA) where: Base-Base interactions energy: -448.163 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.001 local terms energy: -155.985718 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -579.941500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475707 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.794952 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -46.766 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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685269 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.007 local terms energy: -149.920280 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -566.312325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.708910 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.126 local terms energy: -137.345190 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -562.732091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.732091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587605 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.576 local terms energy: -137.286441 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -523.660188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.660188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.778238 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -156.281 Base-Backbone interact. energy: 0.316 local terms energy: -122.915767 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -554.693365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143977 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.005 local terms energy: -141.337553 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -408.349633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.349633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.555779 (E_RNA) where: Base-Base interactions energy: -304.468 where: short stacking energy: -107.343 Base-Backbone interact. energy: 2.222 local terms energy: -110.309787 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -28.269 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -616.050511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.050511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.219786 (E_RNA) where: Base-Base interactions energy: -455.069 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.235 local terms energy: -160.915875 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -601.176470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.882837 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.610 local terms energy: -164.177901 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -596.080766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492088 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.002 local terms energy: -163.950779 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -585.981629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354611 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.295 local terms energy: -149.602734 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -584.793624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995615 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.051 local terms energy: -157.629202 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -583.657624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016284 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -166.451 Base-Backbone interact. energy: 1.308 local terms energy: -149.734021 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -524.009489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.009489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.615688 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.436 local terms energy: -124.032386 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.854 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -571.916277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.916277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197446 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.001 local terms energy: -137.594134 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -46.859 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -527.604940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.604940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982897 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.281 local terms energy: -126.129825 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -429.506802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.506802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659646 (E_RNA) where: Base-Base interactions energy: -328.879 where: short stacking energy: -120.255 Base-Backbone interact. energy: 6.443 local terms energy: -112.223053 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -619.547817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.547817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.901685 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.122 local terms energy: -167.533904 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -603.713623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865248 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.000 local terms energy: -162.179810 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.152 (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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -603.419710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531526 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.001 local terms energy: -161.913586 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.894 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: 445 Temperature: 1.050000 Total energy: -583.871707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434063 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.122 local terms energy: -154.457175 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -576.861453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249649 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.019 local terms energy: -153.787833 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -580.026804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.592855 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.010 local terms energy: -158.596134 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.740 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -522.461286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.461286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.008981 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -153.563 Base-Backbone interact. energy: 1.407 local terms energy: -124.150669 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -37.441 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -572.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151900 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.002 local terms energy: -140.090012 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -526.041678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.012113 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -142.886 Base-Backbone interact. energy: 5.496 local terms energy: -142.351382 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -396.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.377582 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -112.679 Base-Backbone interact. energy: 0.885 local terms energy: -105.559506 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -602.241127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.241127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570786 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.002 local terms energy: -156.357809 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -604.302369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513848 (E_RNA) where: Base-Base interactions energy: -447.779 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.211 local terms energy: -156.692106 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -594.668460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753201 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.001 local terms energy: -161.563124 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.590 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -587.916283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107378 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.005 local terms energy: -155.161485 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.857 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -586.059200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428203 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.123 local terms energy: -159.928231 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.498 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -553.555251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627012 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.242 local terms energy: -135.792995 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -578.359039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243600 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.499 local terms energy: -155.984749 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -52.161 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -499.395425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.395425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.188157 (E_RNA) where: Base-Base interactions energy: -381.787 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.872 local terms energy: -121.528496 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -543.956945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586398 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.009 local terms energy: -131.195892 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -394.375653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.375653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.850068 (E_RNA) where: Base-Base interactions energy: -286.466 where: short stacking energy: -96.737 Base-Backbone interact. energy: 0.803 local terms energy: -115.187255 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -611.184227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.184227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.018542 (E_RNA) where: Base-Base interactions energy: -447.020 where: short stacking energy: -176.113 Base-Backbone interact. energy: -0.581 local terms energy: -164.417823 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.768 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: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -597.985892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053748 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.124 local terms energy: -151.179399 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -596.432416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.432416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770438 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.004 local terms energy: -162.117956 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -586.289941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774306 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -156.048694 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -52.251 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: 447 Temperature: 1.100000 Total energy: -590.066483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.066483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302946 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.102 local terms energy: -158.209186 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -585.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385644 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.010 local terms energy: -150.702433 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -563.288159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524439 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.002 local terms energy: -135.856892 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -561.000142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360188 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.167 local terms energy: -147.631573 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -495.867260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.867260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936778 (E_RNA) where: Base-Base interactions energy: -359.242 where: short stacking energy: -137.454 Base-Backbone interact. energy: 3.681 local terms energy: -144.376200 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 4.070 (S_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: 447 Temperature: 1.350000 Total energy: -390.630836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.630836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.949966 (E_RNA) where: Base-Base interactions energy: -286.760 where: short stacking energy: -88.709 Base-Backbone interact. energy: 0.052 local terms energy: -109.242382 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.726260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844765 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.015 local terms energy: -165.653882 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -600.840518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045919 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.001 local terms energy: -154.889843 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -49.822 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: 448 Temperature: 1.000000 Total energy: -597.958589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491074 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.432327 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.731 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: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -580.658608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946518 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.003 local terms energy: -153.459942 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -584.031018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690804 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.458 local terms energy: -156.645133 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.770 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -579.318802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882941 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.001 local terms energy: -140.035525 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -48.470 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -573.214087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079245 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.020 local terms energy: -143.997186 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -538.348814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893175 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.135 local terms energy: -132.509621 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -501.441127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462934 (E_RNA) where: Base-Base interactions energy: -381.448 where: short stacking energy: -140.674 Base-Backbone interact. energy: -1.729 local terms energy: -120.285534 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -391.313620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.167558 (E_RNA) where: Base-Base interactions energy: -294.527 where: short stacking energy: -102.044 Base-Backbone interact. energy: 1.642 local terms energy: -104.282822 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -615.105190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.105190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.222362 (E_RNA) where: Base-Base interactions energy: -456.257 where: short stacking energy: -179.474 Base-Backbone interact. energy: -0.052 local terms energy: -158.913388 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -610.420645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.420645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914612 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.001 local terms energy: -166.620426 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -598.839886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219951 (E_RNA) where: Base-Base interactions energy: -443.309 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.002 local terms energy: -155.908677 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.051 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -600.623132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801632 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.001 local terms energy: -166.015055 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -566.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574963 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.022 local terms energy: -139.469503 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -570.048675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804976 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.023 local terms energy: -137.646466 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.593892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333126 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.231 local terms energy: -142.516801 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -505.866505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.866505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075602 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -147.513 Base-Backbone interact. energy: 4.687 local terms energy: -131.471669 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 4.209 (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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -558.101589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454747 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.009 local terms energy: -146.481699 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -391.898180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.898180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.424508 (E_RNA) where: Base-Base interactions energy: -293.699 where: short stacking energy: -107.075 Base-Backbone interact. energy: 1.107 local terms energy: -103.832063 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 4.526 (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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.272990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.503910 (E_RNA) where: Base-Base interactions energy: -443.519 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.855 local terms energy: -163.130165 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.668 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -603.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085702 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.243 local terms energy: -163.323454 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -607.217352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299083 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.001 local terms energy: -161.363777 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -52.000 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: 450 Temperature: 1.050000 Total energy: -598.272708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631562 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.244 local terms energy: -159.301786 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -572.176661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221475 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.112 local terms energy: -147.599233 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -576.045734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538729 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.001 local terms energy: -150.098323 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.391 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -564.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037679 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.029 local terms energy: -145.501374 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.346 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -513.779008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.779008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.367352 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -142.824 Base-Backbone interact. energy: -2.383 local terms energy: -126.980133 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -555.322949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.894137 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -162.368 Base-Backbone interact. energy: 0.427 local terms energy: -137.236592 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -44.769 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -397.952911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.952911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.729816 (E_RNA) where: Base-Base interactions energy: -295.571 where: short stacking energy: -105.976 Base-Backbone interact. energy: 1.905 local terms energy: -108.064318 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 3.777 (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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.446481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.446481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.664867 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.000 local terms energy: -167.196736 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -52.184 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -602.070484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552548 (E_RNA) where: Base-Base interactions energy: -448.984 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.123 local terms energy: -153.446101 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -595.395166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735746 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.007 local terms energy: -156.661726 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.130 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: 451 Temperature: 1.050000 Total energy: -593.125062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482000 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.002 local terms energy: -153.604845 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.346 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -572.547936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885635 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.075 local terms energy: -156.930241 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -572.031454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620015 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.001 local terms energy: -151.624639 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -47.449 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.745554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222139 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.294 local terms energy: -143.404490 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -47.171 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -556.580427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778990 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.057 local terms energy: -150.735443 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -507.334998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.335857 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -147.949 Base-Backbone interact. energy: 0.079 local terms energy: -118.453263 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -38.669 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -375.217843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.217843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854788 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -103.604 Base-Backbone interact. energy: 3.437 local terms energy: -101.025117 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 11.637 (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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.190137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.190137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.640642 (E_RNA) where: Base-Base interactions energy: -445.860 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.001 local terms energy: -164.780263 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -603.546724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.546724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730691 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.414 local terms energy: -160.952052 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -597.980617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421827 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.000 local terms energy: -162.390632 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.789124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172155 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.002 local terms energy: -152.977802 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -575.342170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625957 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.081 local terms energy: -139.899943 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -578.323737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441885 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.335 local terms energy: -149.107840 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -568.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842697 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.589 local terms energy: -149.632041 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -558.033596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.033596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261457 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.002 local terms energy: -142.914023 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.493 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -504.058531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510754 (E_RNA) where: Base-Base interactions energy: -376.601 where: short stacking energy: -138.021 Base-Backbone interact. energy: -2.475 local terms energy: -128.435491 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -408.319672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.319672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.171744 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -101.242 Base-Backbone interact. energy: 0.684 local terms energy: -112.908806 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -607.416932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.416932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849344 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.122 local terms energy: -160.633933 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -608.225314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497156 (E_RNA) where: Base-Base interactions energy: -446.318 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.001 local terms energy: -162.178229 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.861 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -592.298043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.298043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646194 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.000 local terms energy: -158.932907 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -596.764119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864778 (E_RNA) where: Base-Base interactions energy: -445.460 where: short stacking energy: -168.784 Base-Backbone interact. energy: 0.922 local terms energy: -153.429512 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -573.666182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141013 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.001 local terms energy: -149.106799 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -582.433528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168058 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.032 local terms energy: -155.818570 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -572.432435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979297 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.001 local terms energy: -154.933986 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -556.320215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.320215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206711 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.002 local terms energy: -144.756883 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.860 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -508.313836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.313836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862521 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -136.402 Base-Backbone interact. energy: 0.830 local terms energy: -133.335772 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -384.521698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.521698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.792313 (E_RNA) where: Base-Base interactions energy: -291.813 where: short stacking energy: -108.896 Base-Backbone interact. energy: 5.308 local terms energy: -104.287788 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -613.443976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.891026 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -169.749805 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -49.552 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -597.092773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741580 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.007 local terms energy: -165.981752 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -601.971832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.080704 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.003 local terms energy: -167.021610 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.407 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -583.949858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099224 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.027 local terms energy: -153.899706 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.979480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357976 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.009 local terms energy: -151.465981 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -573.603798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694691 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.032 local terms energy: -147.513262 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -564.828316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659425 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.123 local terms energy: -132.866689 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -562.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066221 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.414 local terms energy: -141.451192 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -46.744 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -504.048156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.048156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.168609 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -144.660 Base-Backbone interact. energy: -1.259 local terms energy: -111.390872 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -38.840 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -390.095884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.095884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731192 (E_RNA) where: Base-Base interactions energy: -291.607 where: short stacking energy: -108.222 Base-Backbone interact. energy: 3.744 local terms energy: -107.868559 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -613.140259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.459373 (E_RNA) where: Base-Base interactions energy: -451.539 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.001 local terms energy: -161.919602 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.331 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -602.445722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.445722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707825 (E_RNA) where: Base-Base interactions energy: -449.720 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.000 local terms energy: -153.068448 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -597.382739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538507 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -175.646 Base-Backbone interact. energy: -0.001 local terms energy: -148.022757 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.481 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -582.222021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819877 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.011 local terms energy: -148.802539 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -582.121088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638408 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.010 local terms energy: -156.424984 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -593.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767278 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.031 local terms energy: -153.480150 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -567.301433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530016 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.240 local terms energy: -141.163081 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -538.540803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612482 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -140.232 Base-Backbone interact. energy: 2.068 local terms energy: -147.211040 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -41.646 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -549.932042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.932042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390293 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.389 local terms energy: -138.281609 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -361.905097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.905097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.668367 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -99.927 Base-Backbone interact. energy: -0.461 local terms energy: -113.156390 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -612.457650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.589715 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.000 local terms energy: -169.986706 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -603.729982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.729982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.016512 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -163.588526 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -599.329644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.329644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.745976 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.001 local terms energy: -163.039450 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -586.854819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406808 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.003 local terms energy: -153.961598 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -590.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644056 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.236 local terms energy: -152.850957 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.174 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -578.392000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810287 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.012 local terms energy: -150.976170 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -576.525815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243816 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.001 local terms energy: -151.629751 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.645 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -542.845208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250631 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -151.111 Base-Backbone interact. energy: 0.214 local terms energy: -139.571299 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -566.570929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.570929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197803 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.005 local terms energy: -147.554229 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.485 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -351.119055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.119055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.826894 (E_RNA) where: Base-Base interactions energy: -260.801 where: short stacking energy: -88.902 Base-Backbone interact. energy: -0.282 local terms energy: -103.744500 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 13.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.682667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959908 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.015 local terms energy: -162.057057 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -601.707828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938882 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.000 local terms energy: -164.961370 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -602.592143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667269 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.003 local terms energy: -165.534592 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -596.608390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995507 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.001 local terms energy: -156.272335 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.719809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.719809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085941 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.013 local terms energy: -154.034507 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -580.424438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.424438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673171 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.000 local terms energy: -149.101073 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -579.600336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666714 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.747 local terms energy: -148.788042 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -50.682 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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -567.919197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816810 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.001 local terms energy: -141.146500 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -511.336138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.752200 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -141.145 Base-Backbone interact. energy: 1.523 local terms energy: -129.587598 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -37.694 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -391.133251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927120 (E_RNA) where: Base-Base interactions energy: -306.443 where: short stacking energy: -101.525 Base-Backbone interact. energy: 6.199 local terms energy: -94.683587 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -605.439360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328336 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -176.907 Base-Backbone interact. energy: -0.002 local terms energy: -159.192678 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -613.758138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.758138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093713 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.000 local terms energy: -170.328518 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -50.600 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -597.698819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.698819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.378201 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.001 local terms energy: -164.442691 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.475 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270776 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.002 local terms energy: -156.798130 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -48.704 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -585.141347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.755817 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.002 local terms energy: -147.608398 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -581.941420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.941420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760757 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.005 local terms energy: -150.728085 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -571.117010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411708 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.010 local terms energy: -132.889839 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -555.526646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030797 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.004 local terms energy: -131.485077 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -497.683454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.683454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301674 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -135.581 Base-Backbone interact. energy: 3.796 local terms energy: -131.930327 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -377.947240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.947240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.675485 (E_RNA) where: Base-Base interactions energy: -301.093 where: short stacking energy: -109.925 Base-Backbone interact. energy: 0.051 local terms energy: -83.633433 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -609.674762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876014 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -177.090 Base-Backbone interact. energy: -0.003 local terms energy: -165.980231 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.250 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -608.091130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.091130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482149 (E_RNA) where: Base-Base interactions energy: -446.189 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.008 local terms energy: -162.421340 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -607.637306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928440 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.001 local terms energy: -163.740482 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -593.104666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182552 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.334 local terms energy: -156.627091 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -588.282072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849598 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.001 local terms energy: -154.361060 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -574.094967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605293 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.002 local terms energy: -152.649481 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -560.035709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548696 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.008 local terms energy: -137.931057 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -561.616220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.616220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102557 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.002 local terms energy: -146.229590 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -533.922776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226665 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -149.876 Base-Backbone interact. energy: 2.203 local terms energy: -143.514153 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -42.844 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -343.247857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.247857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.275668 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -87.445 Base-Backbone interact. energy: 1.309 local terms energy: -87.277564 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -614.441095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070070 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.043 local terms energy: -171.582796 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -602.615261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102758 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.042 local terms energy: -162.549272 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -602.979330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225639 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.122 local terms energy: -164.450055 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -598.520977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635082 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.002 local terms energy: -158.037214 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -581.912426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489540 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.000 local terms energy: -157.022629 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -585.691657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906036 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -150.325203 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -571.894649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090881 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.001 local terms energy: -149.742636 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -555.253145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.095939 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.221 local terms energy: -147.546566 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -535.579226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.863334 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.725 local terms energy: -138.307512 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -359.961976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.587437 (E_RNA) where: Base-Base interactions energy: -267.836 where: short stacking energy: -85.411 Base-Backbone interact. energy: -1.163 local terms energy: -99.588350 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 8.625 (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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -612.939083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.939083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.258881 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.042 local terms energy: -168.391421 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -608.055070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.055070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573966 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.638632 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.466 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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -598.053868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251953 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.051 local terms energy: -154.187573 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.108362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688224 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.004 local terms energy: -161.602776 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.102 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -581.238669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.238669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989254 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.163 local terms energy: -149.779607 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.814 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -571.019587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647979 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.198 local terms energy: -154.505403 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -578.561842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666267 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.001 local terms energy: -161.564165 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -550.538974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529623 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.007 local terms energy: -136.376676 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -519.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.548404 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -142.025 Base-Backbone interact. energy: 1.959 local terms energy: -141.379949 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 1.315 (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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -350.262325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.262325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.484529 (E_RNA) where: Base-Base interactions energy: -267.022 where: short stacking energy: -86.852 Base-Backbone interact. energy: 6.194 local terms energy: -97.656516 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.322656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608432 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.002 local terms energy: -165.407410 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.355 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -608.087240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483988 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.010 local terms energy: -161.072036 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -594.370661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005035 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.006 local terms energy: -156.752344 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.475 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: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -600.130053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.130053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316227 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.000 local terms energy: -160.875052 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -596.038359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.358194 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.279 local terms energy: -157.329746 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -580.490330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.490330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822114 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.042 local terms energy: -150.577895 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -572.835622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041139 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.002 local terms energy: -141.453970 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -559.180619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318860 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.008 local terms energy: -142.580467 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -521.520362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.127115 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -144.555 Base-Backbone interact. energy: 2.778 local terms energy: -131.321326 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -40.133 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -369.359190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.359190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.651731 (E_RNA) where: Base-Base interactions energy: -271.106 where: short stacking energy: -96.013 Base-Backbone interact. energy: 0.809 local terms energy: -106.354920 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -606.108144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.698933 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -169.850233 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -614.909642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.909642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.200255 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.001 local terms energy: -162.983000 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.263 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -601.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473026 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.242 local terms energy: -160.117970 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.645 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -594.698376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894644 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.122 local terms energy: -158.469169 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -575.580876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409932 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.553 local terms energy: -156.890556 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -574.303299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.303299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460092 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.041 local terms energy: -140.089989 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -565.017041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844837 (E_RNA) where: Base-Base interactions energy: -424.394 where: short stacking energy: -162.202 Base-Backbone interact. energy: 0.613 local terms energy: -142.064710 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -48.193 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -532.791359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.791359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.300290 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.698 local terms energy: -127.645116 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -570.302173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495414 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.005 local terms energy: -154.093094 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.483 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -382.843909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.843909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.768213 (E_RNA) where: Base-Base interactions energy: -307.026 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.548 local terms energy: -82.194159 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 6.924 (S_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: 464 Temperature: 0.900000 Total energy: -605.041818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677480 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.045 local terms energy: -164.620263 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.997 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -611.551545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.551545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853238 (E_RNA) where: Base-Base interactions energy: -451.303 where: short stacking energy: -176.777 Base-Backbone interact. energy: -0.007 local terms energy: -160.543399 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.967 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.133858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833979 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.001 local terms energy: -159.327492 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -49.619 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -586.974870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126030 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.628 local terms energy: -147.761196 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -584.502182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603170 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.007 local terms energy: -159.189844 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -563.320700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.588904 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.001 local terms energy: -140.556857 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -570.711945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843662 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.159 local terms energy: -151.563199 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -520.843332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672037 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -150.693 Base-Backbone interact. energy: 0.100 local terms energy: -128.832845 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -44.326 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -546.699091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278733 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.002 local terms energy: -120.073146 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -9.594 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -353.739356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.739356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.960407 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -93.018 Base-Backbone interact. energy: 0.737 local terms energy: -103.447104 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 13.221 (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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -621.735310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.735310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.844330 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.002 local terms energy: -171.792156 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -604.979017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.979017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442302 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.049 local terms energy: -165.017367 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -597.370655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.102518 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.156 local terms energy: -158.777328 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.972 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -592.185974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.727432 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.000 local terms energy: -156.346760 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -584.594171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.885207 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.002 local terms energy: -157.233464 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -576.805524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268283 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.003 local terms energy: -148.666490 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -571.192107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.707033 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.775274 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -547.867751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156929 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.001 local terms energy: -124.408189 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -518.383700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.894737 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -145.145 Base-Backbone interact. energy: -0.196 local terms energy: -135.743574 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -40.637 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -404.266686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.266686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.801945 (E_RNA) where: Base-Base interactions energy: -309.508 where: short stacking energy: -109.061 Base-Backbone interact. energy: 1.442 local terms energy: -99.736415 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -617.339797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.339797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.454069 (E_RNA) where: Base-Base interactions energy: -446.645 where: short stacking energy: -172.868 Base-Backbone interact. energy: 1.814 local terms energy: -172.623387 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.072 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.980982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989410 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.000 local terms energy: -155.857280 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -598.374310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.959751 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.576 local terms energy: -156.998390 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -48.887 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.288024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.288024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.393829 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.004 local terms energy: -155.608126 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.728 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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -581.933827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580747 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.001 local terms energy: -152.824548 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -583.534187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833722 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.127 local terms energy: -155.994249 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -575.165186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771113 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.001 local terms energy: -151.050131 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -47.834 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -569.655033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214857 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.003 local terms energy: -151.931849 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -517.845214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.845214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526995 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.552 local terms energy: -108.317151 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -37.607 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -393.035941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.035941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.444861 (E_RNA) where: Base-Base interactions energy: -295.605 where: short stacking energy: -99.107 Base-Backbone interact. energy: -0.609 local terms energy: -101.231248 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -610.433667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.433667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566396 (E_RNA) where: Base-Base interactions energy: -444.713 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.001 local terms energy: -165.852893 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.124 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -604.419584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.419584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013964 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.000 local terms energy: -165.310933 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.158 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -588.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483659 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.747 local terms energy: -156.507563 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -51.176 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -592.967440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423642 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.008 local terms energy: -154.487080 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.594 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: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -583.816271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009196 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.001 local terms energy: -150.537422 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -582.425013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154740 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -169.145 Base-Backbone interact. energy: 0.369 local terms energy: -149.686857 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -564.351003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693005 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -132.459463 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -45.410 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -571.218904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.829285 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.630 local terms energy: -151.685242 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.874 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: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -506.906721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.906721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.623695 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -138.002 Base-Backbone interact. energy: 4.462 local terms energy: -121.724960 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -330.524461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.555941 (E_RNA) where: Base-Base interactions energy: -257.495 where: short stacking energy: -88.492 Base-Backbone interact. energy: 1.395 local terms energy: -85.454974 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -614.770503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.770503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.963932 (E_RNA) where: Base-Base interactions energy: -449.269 where: short stacking energy: -177.458 Base-Backbone interact. energy: -0.000 local terms energy: -165.991369 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.666846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951754 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.042 local terms energy: -163.809607 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -596.831735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.831735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363283 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.001 local terms energy: -155.928844 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -600.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332749 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.042 local terms energy: -157.412738 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.734 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -595.870561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.870561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290605 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.003 local terms energy: -160.201675 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -582.738811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988129 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.330 local terms energy: -147.078232 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.519511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.077192 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.004 local terms energy: -146.598489 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -569.924954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.924954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585773 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.001 local terms energy: -148.143111 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.272 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -505.754490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.754490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965110 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.328 local terms energy: -134.318362 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -366.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.133920 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -96.534 Base-Backbone interact. energy: 0.113 local terms energy: -115.527758 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 9.829 (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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -614.182356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.182356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.398975 (E_RNA) where: Base-Base interactions energy: -456.951 where: short stacking energy: -180.369 Base-Backbone interact. energy: -0.394 local terms energy: -157.877497 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -606.097696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283105 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -166.878282 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -599.129023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145137 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.240 local terms energy: -161.951012 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.938 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: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -599.160486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480296 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.057631 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -588.804401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055775 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.001 local terms energy: -147.264852 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -583.099375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448852 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -152.458736 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -563.557780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.007343 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.129 local terms energy: -150.455358 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -48.445 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: 469 Temperature: 1.250000 Total energy: -577.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504385 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.001 local terms energy: -155.503566 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -513.662142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567984 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -137.841 Base-Backbone interact. energy: 2.039 local terms energy: -135.999298 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -379.017847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.017847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.533075 (E_RNA) where: Base-Base interactions energy: -293.717 where: short stacking energy: -95.442 Base-Backbone interact. energy: 0.985 local terms energy: -93.801220 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 7.515 (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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -616.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.594724 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.001 local terms energy: -168.587301 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -602.892540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.215404 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.281 local terms energy: -160.526354 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.305 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -596.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721955 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.866 local terms energy: -162.639610 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.643 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -592.642623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.642623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063872 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.576 local terms energy: -156.965531 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.162 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -586.115460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889829 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -178.717 Base-Backbone interact. energy: -0.001 local terms energy: -153.477835 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.737 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -582.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756690 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.123 local terms energy: -148.317468 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -572.042420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803141 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.239 local terms energy: -156.291115 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -47.617 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -558.820046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039048 (E_RNA) where: Base-Base interactions energy: -421.371 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.040 local terms energy: -137.627765 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -525.336344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.336344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877910 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -146.033 Base-Backbone interact. energy: 4.936 local terms energy: -133.894385 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -373.943331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.943331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.432614 (E_RNA) where: Base-Base interactions energy: -276.981 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.082 local terms energy: -108.369299 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 11.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.983203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.983203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307889 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -166.913270 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -52.945 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -606.538112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627837 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.498 local terms energy: -166.193220 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -606.380699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.008690 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.002 local terms energy: -165.294262 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.103949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602739 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.331 local terms energy: -163.004990 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.975 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -590.573591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005098 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.976015 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.968 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -579.853484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.025183 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.241 local terms energy: -150.046203 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -572.043843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290640 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.431 local terms energy: -144.639684 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -550.903578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257557 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.122 local terms energy: -143.455194 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -510.636554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.636554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768678 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -143.811 Base-Backbone interact. energy: 1.743 local terms energy: -126.300611 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -394.046715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.046715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.087994 (E_RNA) where: Base-Base interactions energy: -281.596 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.510 local terms energy: -117.982082 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -609.910683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.111831 (E_RNA) where: Base-Base interactions energy: -452.603 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.507509 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -610.658168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.658168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.812847 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.161 local terms energy: -167.235558 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -598.632190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074541 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -165.069 Base-Backbone interact. energy: 0.150 local terms energy: -156.675890 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -604.194501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529939 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.486 local terms energy: -164.481483 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.509 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -582.071868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424173 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.001 local terms energy: -154.290391 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -592.470299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841061 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.003 local terms energy: -153.339718 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -577.664867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207621 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.046 local terms energy: -152.328250 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -550.968792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.968792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237194 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.006 local terms energy: -136.318829 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -516.589442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.589442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.050785 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -154.580 Base-Backbone interact. energy: 2.931 local terms energy: -127.891696 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -399.344011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.344011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.303042 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -108.715 Base-Backbone interact. energy: 1.230 local terms energy: -104.224438 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -611.438727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.597416 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.041 local terms energy: -165.604608 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -619.157754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.157754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.397826 (E_RNA) where: Base-Base interactions energy: -449.680 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.041 local terms energy: -169.752996 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -614.201987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.300288 (E_RNA) where: Base-Base interactions energy: -449.032 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.176 local terms energy: -165.411633 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -585.789094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680927 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.004 local terms energy: -150.039116 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -47.839 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -583.059422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154062 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.001 local terms energy: -152.745180 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -570.933447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480220 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.004 local terms energy: -144.377880 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -573.729556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074847 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.569 local terms energy: -145.931733 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -527.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.430980 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.750 local terms energy: -145.004370 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -551.606087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.104083 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.011 local terms energy: -134.694587 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -391.646239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.640996 (E_RNA) where: Base-Base interactions energy: -283.608 where: short stacking energy: -100.252 Base-Backbone interact. energy: 3.190 local terms energy: -118.223130 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 6.995 (S_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: 474 Temperature: 0.900000 Total energy: -610.612789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.612789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.842174 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.001 local terms energy: -161.122479 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.208 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -600.797384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320631 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.122 local terms energy: -167.885222 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -601.825906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160050 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.050 local terms energy: -162.405525 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -52.246 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -594.166697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320935 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.042 local terms energy: -157.402707 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -590.244670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810463 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.000 local terms energy: -156.869367 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -566.318525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886272 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.001 local terms energy: -142.755248 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -588.196128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415013 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.002 local terms energy: -156.403458 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -46.255 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -528.319341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.319341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.385832 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -145.467 Base-Backbone interact. energy: 1.992 local terms energy: -145.983089 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -548.269861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.269861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843002 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.003 local terms energy: -137.039605 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -47.512 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: 474 Temperature: 1.350000 Total energy: -386.171670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.171670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.260725 (E_RNA) where: Base-Base interactions energy: -297.998 where: short stacking energy: -106.805 Base-Backbone interact. energy: 2.564 local terms energy: -100.827099 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 10.089 (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: 475 Temperature: 0.900000 Total energy: -609.334186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.559451 (E_RNA) where: Base-Base interactions energy: -452.330 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.002 local terms energy: -157.227215 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -609.429546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.429546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.079091 (E_RNA) where: Base-Base interactions energy: -449.724 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.122 local terms energy: -161.388865 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -599.062462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295757 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.212 local terms energy: -167.167424 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -600.680146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840444 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.000 local terms energy: -161.034171 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -589.902242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033244 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.151 local terms energy: -155.592409 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -588.986809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063680 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.002 local terms energy: -155.392303 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -559.793840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171919 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.002 local terms energy: -143.525405 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -547.802976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.802976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073533 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.006 local terms energy: -141.537481 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -508.216674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014950 (E_RNA) where: Base-Base interactions energy: -381.727 where: short stacking energy: -140.816 Base-Backbone interact. energy: 0.487 local terms energy: -128.267480 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.798 (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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -415.122860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.122860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.358672 (E_RNA) where: Base-Base interactions energy: -303.926 where: short stacking energy: -109.830 Base-Backbone interact. energy: 1.555 local terms energy: -117.987269 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -606.035664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.429832 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.001 local terms energy: -161.458195 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -606.306761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717516 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.005 local terms energy: -158.163548 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -609.484569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.684852 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.001 local terms energy: -162.188540 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -591.138007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640380 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.165 local terms energy: -152.364551 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -591.356300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.356300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507063 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.168 local terms energy: -150.018185 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -586.094219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623051 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.145774 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -562.201261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387520 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.001 local terms energy: -141.333359 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -560.081842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.151027 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.106 local terms energy: -149.468021 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -495.225545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.225545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304986 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -138.368 Base-Backbone interact. energy: 2.349 local terms energy: -120.819390 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 4.079 (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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -406.423938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.423938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.765472 (E_RNA) where: Base-Base interactions energy: -302.956 where: short stacking energy: -109.885 Base-Backbone interact. energy: 3.031 local terms energy: -118.841424 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -604.414313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687038 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.001 local terms energy: -160.468129 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -603.938318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525483 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.156 local terms energy: -158.936308 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -590.957580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742545 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.004 local terms energy: -160.482689 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -587.799200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060649 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.042 local terms energy: -152.331260 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -580.309426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819962 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.246 local terms energy: -156.240588 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -49.275 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -574.972463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236673 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.008 local terms energy: -148.106904 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -576.631015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021017 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.243 local terms energy: -154.033540 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -568.546893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892287 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.298 local terms energy: -143.767701 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -510.864643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.864643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.105719 (E_RNA) where: Base-Base interactions energy: -378.479 where: short stacking energy: -139.482 Base-Backbone interact. energy: 3.746 local terms energy: -138.528077 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -405.393709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.393709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.555207 (E_RNA) where: Base-Base interactions energy: -299.310 where: short stacking energy: -109.336 Base-Backbone interact. energy: 0.494 local terms energy: -113.739164 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -611.516093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617516 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.163 local terms energy: -168.554733 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.713 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: 478 Temperature: 0.950000 Total energy: -600.357656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916116 (E_RNA) where: Base-Base interactions energy: -445.579 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.126 local terms energy: -156.798495 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -597.516236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789372 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.211 local terms energy: -164.104654 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -592.981241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307430 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.945 local terms energy: -157.340294 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -579.585143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724746 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.007 local terms energy: -144.501172 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.731 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -571.900119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.900119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217260 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.002 local terms energy: -149.548336 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -571.426225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816332 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.588 local terms energy: -139.705631 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -48.647 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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -554.381138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474263 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.002 local terms energy: -152.621130 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -520.554761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.296770 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -147.196 Base-Backbone interact. energy: 0.467 local terms energy: -130.157026 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -382.956003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.961489 (E_RNA) where: Base-Base interactions energy: -288.027 where: short stacking energy: -97.268 Base-Backbone interact. energy: -1.845 local terms energy: -112.088920 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 19.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -607.264335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445189 (E_RNA) where: Base-Base interactions energy: -448.897 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.045 local terms energy: -158.503608 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -597.259633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422675 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.198 local terms energy: -154.141280 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -595.819078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038295 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.001 local terms energy: -160.114667 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -598.311646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693450 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.292 local terms energy: -155.870053 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.076 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -577.351244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.852361 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -155.278184 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.274 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -575.219261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198847 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.042 local terms energy: -149.813642 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -49.794 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -571.800322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053690 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -162.030 Base-Backbone interact. energy: 0.009 local terms energy: -153.598611 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -525.925409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597318 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -150.671 Base-Backbone interact. energy: 1.626 local terms energy: -133.931826 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -566.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492992 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.010 local terms energy: -149.330105 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -399.597320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.597320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.021585 (E_RNA) where: Base-Base interactions energy: -313.256 where: short stacking energy: -112.373 Base-Backbone interact. energy: 0.618 local terms energy: -99.384132 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -599.068678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520730 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.084 local terms energy: -155.295731 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -47.867 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: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.577801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705588 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.007 local terms energy: -158.199976 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -604.077593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314025 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.042 local terms energy: -167.659553 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -588.868695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018496 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.000 local terms energy: -150.590683 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -583.933234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346443 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.211 local terms energy: -158.822196 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.910 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -577.166715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361780 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.016 local terms energy: -145.408522 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -562.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582588 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.010 local terms energy: -140.636459 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -46.146 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -530.162653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.162653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558962 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -148.852 Base-Backbone interact. energy: 1.088 local terms energy: -132.055978 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -44.071 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -569.356190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.356190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839200 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.000 local terms energy: -151.994819 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.455 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -393.864090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.274858 (E_RNA) where: Base-Base interactions energy: -289.404 where: short stacking energy: -112.317 Base-Backbone interact. energy: -0.718 local terms energy: -114.152289 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -599.902420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062682 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.576 local terms energy: -159.192723 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -47.706 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -601.925884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393592 (E_RNA) where: Base-Base interactions energy: -443.761 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.002 local terms energy: -158.811303 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -604.611609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073946 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.001 local terms energy: -162.675406 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -595.248802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976715 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.005 local terms energy: -159.434830 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.989 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -589.324291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.324291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496590 (E_RNA) where: Base-Base interactions energy: -447.097 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.001 local terms energy: -142.398474 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.414 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -581.855977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112614 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.295 local terms energy: -149.413355 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -571.433268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538499 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.022 local terms energy: -139.403514 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -566.161588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316966 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -138.127141 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -514.573374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.983632 (E_RNA) where: Base-Base interactions energy: -385.218 where: short stacking energy: -148.188 Base-Backbone interact. energy: 3.931 local terms energy: -134.611653 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -405.703452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.703452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785721 (E_RNA) where: Base-Base interactions energy: -304.233 where: short stacking energy: -113.163 Base-Backbone interact. energy: -1.173 local terms energy: -113.379611 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 13.082 (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: 482 Temperature: 0.900000 Total energy: -595.420491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532690 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.018 local terms energy: -166.217208 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.024 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: 482 Temperature: 0.950000 Total energy: -606.958659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.958659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181533 (E_RNA) where: Base-Base interactions energy: -452.945 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.041 local terms energy: -154.966133 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -600.010441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276308 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.002 local terms energy: -167.626713 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -595.160443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.655189 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.936203 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -586.016637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.016637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194120 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.249 local terms energy: -149.843114 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.762 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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -583.616330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801773 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.238 local terms energy: -144.926556 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -575.835419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084806 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.001 local terms energy: -143.443757 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.764 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -564.508752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.508752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.003788 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.002 local terms energy: -142.466392 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -529.178110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.449447 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.311 local terms energy: -127.625404 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -410.602680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.602680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.648911 (E_RNA) where: Base-Base interactions energy: -316.749 where: short stacking energy: -114.480 Base-Backbone interact. energy: 6.206 local terms energy: -107.105915 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 7.046 (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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -605.941261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109760 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.173 local terms energy: -162.216739 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.653 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: 483 Temperature: 0.950000 Total energy: -603.059176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.059176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252238 (E_RNA) where: Base-Base interactions energy: -449.367 where: short stacking energy: -175.393 Base-Backbone interact. energy: -0.197 local terms energy: -154.180427 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -598.325149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.325149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.088563 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.796661 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.787 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -594.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052338 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.007 local terms energy: -157.034457 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -590.189278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350876 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.006 local terms energy: -154.577407 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -586.364879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549955 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.003 local terms energy: -151.943633 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -565.025291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280663 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.220 local terms energy: -140.944545 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -570.329720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006697 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.289 local terms energy: -152.101861 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -46.688 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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -513.314728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.992109 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -150.564 Base-Backbone interact. energy: 1.993 local terms energy: -118.521681 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -419.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.698081 (E_RNA) where: Base-Base interactions energy: -318.725 where: short stacking energy: -116.281 Base-Backbone interact. energy: -1.071 local terms energy: -113.901609 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 14.128 (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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -608.547004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.547004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.786742 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.005 local terms energy: -167.471276 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -597.906224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168242 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -154.527487 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -597.652684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045671 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.167 local terms energy: -165.449132 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.671 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -593.699081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238659 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.003 local terms energy: -163.365873 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.845713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.845713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235917 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.004 local terms energy: -146.112037 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -584.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984224 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.115 local terms energy: -159.706300 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -568.034761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640273 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.066 local terms energy: -147.154610 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -50.247 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -577.865377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097644 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.001 local terms energy: -152.200977 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -516.827646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.827646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554461 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -148.597 Base-Backbone interact. energy: 2.312 local terms energy: -122.458416 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -37.734 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -410.399751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.399751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.687885 (E_RNA) where: Base-Base interactions energy: -316.442 where: short stacking energy: -120.884 Base-Backbone interact. energy: 0.245 local terms energy: -109.490426 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 15.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -613.706858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.706858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.841176 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.042 local terms energy: -167.128961 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.285 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -605.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916328 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.001 local terms energy: -157.328640 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -599.467346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.589550 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.002 local terms energy: -163.336039 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -582.881518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978419 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.126 local terms energy: -144.476109 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -594.427672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.827889 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -161.488678 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -564.452869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806858 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.078 local terms energy: -141.000459 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -586.103980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096759 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.001 local terms energy: -158.694990 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -566.363178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215130 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -139.664089 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -512.693734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.693734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.155653 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -144.332 Base-Backbone interact. energy: 0.250 local terms energy: -121.278864 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -408.907020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.907020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.167423 (E_RNA) where: Base-Base interactions energy: -314.912 where: short stacking energy: -117.369 Base-Backbone interact. energy: -1.802 local terms energy: -103.453269 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 11.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -620.206179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.206179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.347077 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.127 local terms energy: -177.347277 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -597.638908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783336 (E_RNA) where: Base-Base interactions energy: -444.700 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.005 local terms energy: -153.077970 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.149 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -594.918363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150141 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.220 local terms energy: -157.780235 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -584.360064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379437 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.005 local terms energy: -149.006811 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -570.279595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721507 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.065 local terms energy: -146.730352 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -48.401 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: 486 Temperature: 1.150000 Total energy: -589.790456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118380 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.546490 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -574.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976838 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.290 local terms energy: -142.331278 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -567.695841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466391 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.002 local terms energy: -141.352102 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.951 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -515.890178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.890178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.584648 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -145.150 Base-Backbone interact. energy: 0.636 local terms energy: -119.189910 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -399.168235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782337 (E_RNA) where: Base-Base interactions energy: -288.888 where: short stacking energy: -116.086 Base-Backbone interact. energy: 0.619 local terms energy: -126.513298 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 15.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -606.444159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799153 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.006 local terms energy: -165.569768 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -611.717556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.717556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.610883 (E_RNA) where: Base-Base interactions energy: -451.521 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.083 local terms energy: -161.007417 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.454 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: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -595.748578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857564 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -162.086818 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.202 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -565.698868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204308 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.004 local terms energy: -144.993768 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -589.624109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307255 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.001 local terms energy: -155.520252 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -580.385590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859808 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.370 local terms energy: -158.839963 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -567.343256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875647 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.001 local terms energy: -141.762185 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -50.992 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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -520.727709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.727709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.301752 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -141.548 Base-Backbone interact. energy: 6.117 local terms energy: -124.703356 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -39.177 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: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -556.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279682 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.339 local terms energy: -138.880405 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -400.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.288259 (E_RNA) where: Base-Base interactions energy: -294.672 where: short stacking energy: -106.554 Base-Backbone interact. energy: -1.239 local terms energy: -115.376406 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -609.650911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.152992 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.002 local terms energy: -168.359135 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.411 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -600.503862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939222 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.122 local terms energy: -166.123994 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -575.666779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951882 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.035 local terms energy: -149.644903 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -596.938357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049900 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.001 local terms energy: -154.074919 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -584.137116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542062 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.496723 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -579.012718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.414121 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.631 local terms energy: -160.356391 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -522.813822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.813822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.978095 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.355 local terms energy: -127.508245 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -565.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799732 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.001 local terms energy: -155.150203 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.577 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -567.025307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.025307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108285 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.001 local terms energy: -141.021972 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -377.402908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.906083 (E_RNA) where: Base-Base interactions energy: -287.460 where: short stacking energy: -104.758 Base-Backbone interact. energy: -1.888 local terms energy: -103.558270 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 15.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -617.390400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.697893 (E_RNA) where: Base-Base interactions energy: -452.678 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.018765 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.393 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -591.036736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546058 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.376 local terms energy: -158.297752 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -603.804174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952501 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.042 local terms energy: -154.643969 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.790 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -596.100071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.360085 (E_RNA) where: Base-Base interactions energy: -442.983 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.042 local terms energy: -153.335426 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.218965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005404 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.099760 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.078 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -583.252744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589216 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.001 local terms energy: -156.313323 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -531.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660839 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.175 local terms energy: -136.984189 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -551.422666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.068025 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.004 local terms energy: -129.635088 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -557.506858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741302 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.296 local terms energy: -135.659946 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -368.937989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.937989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.334508 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -107.871 Base-Backbone interact. energy: 1.195 local terms energy: -122.170948 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 13.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -613.606832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.606832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.821703 (E_RNA) where: Base-Base interactions energy: -453.816 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.413 local terms energy: -159.592296 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.696 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: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -592.195850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464760 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.002 local terms energy: -148.848036 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.276 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -597.258887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653882 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.001 local terms energy: -158.721926 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.194 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -592.774531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084640 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.001 local terms energy: -163.143478 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -587.642113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280417 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.034 local terms energy: -161.417889 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -576.383872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916888 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.002 local terms energy: -147.900184 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -564.767317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069947 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.036 local terms energy: -147.740237 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -514.706805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.706805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.369200 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.230 local terms energy: -126.666483 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -553.480321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.480321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.236518 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.131 local terms energy: -141.015842 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -367.598152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.918487 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -106.009 Base-Backbone interact. energy: 2.186 local terms energy: -96.418635 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 11.320 (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: 491 Temperature: 0.900000 Total energy: -615.782913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987041 (E_RNA) where: Base-Base interactions energy: -453.579 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.075 local terms energy: -162.332242 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.212 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: 491 Temperature: 0.950000 Total energy: -601.307832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525210 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.001 local terms energy: -157.460895 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.690 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: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -586.694886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018922 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.608 local terms energy: -157.875030 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -593.965248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.965248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915598 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.019 local terms energy: -165.696738 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -577.130716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472940 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.016 local terms energy: -160.146290 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -50.030 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -571.552349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846283 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.000 local terms energy: -147.819239 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -565.044303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277510 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.239 local terms energy: -150.253926 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -566.867346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479637 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.002 local terms energy: -139.478968 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -495.000429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.000429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.087452 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.491 local terms energy: -135.948569 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -384.854801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.854801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.108682 (E_RNA) where: Base-Base interactions energy: -285.381 where: short stacking energy: -93.079 Base-Backbone interact. energy: 1.069 local terms energy: -116.797317 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 16.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -614.428351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.428351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.647411 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.000 local terms energy: -171.941244 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -602.918613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.918613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993530 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -153.869187 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -602.907296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.212642 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.004 local terms energy: -164.212874 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -589.125716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687493 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.004 local terms energy: -155.447855 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -596.117397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.117397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601454 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.041 local terms energy: -165.091135 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.465 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -579.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.306937 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.002 local terms energy: -147.670171 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.610 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: 492 Temperature: 1.200000 Total energy: -571.508652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859513 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.158 local terms energy: -140.905159 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -559.357858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743014 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -160.884 Base-Backbone interact. energy: 0.047 local terms energy: -144.493334 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -380.660090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.660090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.280585 (E_RNA) where: Base-Base interactions energy: -280.378 where: short stacking energy: -107.729 Base-Backbone interact. energy: -1.048 local terms energy: -114.854994 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 15.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -483.103079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198108 (E_RNA) where: Base-Base interactions energy: -368.634 where: short stacking energy: -140.282 Base-Backbone interact. energy: 1.223 local terms energy: -118.163277 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.161133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650470 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.041 local terms energy: -166.171437 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -606.664545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755460 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.010 local terms energy: -168.433402 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.947 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: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -601.570142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.570142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871783 (E_RNA) where: Base-Base interactions energy: -443.304 where: short stacking energy: -174.139 Base-Backbone interact. energy: -0.290 local terms energy: -158.278184 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -51.761 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -588.618470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312588 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.123 local terms energy: -151.965601 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -583.099469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564029 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.732 local terms energy: -154.234578 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.383 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -574.924194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.924194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543084 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.011 local terms energy: -151.224783 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -568.326015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.326015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901552 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.002 local terms energy: -148.179753 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -575.865899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.865899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387331 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.446 local terms energy: -151.857415 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -386.364708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.364708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.417806 (E_RNA) where: Base-Base interactions energy: -271.713 where: short stacking energy: -98.447 Base-Backbone interact. energy: -1.924 local terms energy: -126.780921 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 14.053 (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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -496.775414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.775414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959166 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.846 local terms energy: -129.521092 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -41.828 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -610.034068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.034068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188714 (E_RNA) where: Base-Base interactions energy: -448.502 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.013 local terms energy: -161.674438 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -610.191230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.191230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.595626 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.002 local terms energy: -168.316679 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.684 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: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -602.180936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.586039 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -164.983057 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.806 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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -582.179062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598805 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.005 local terms energy: -151.226519 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -592.047928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514931 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.001 local terms energy: -155.215889 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -577.011280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.699324 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.042 local terms energy: -137.262066 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.864 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -567.771630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423142 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.001 local terms energy: -142.096502 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -567.162342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411947 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.001 local terms energy: -149.171096 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -46.477 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -485.735546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.735546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.251739 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -132.436 Base-Backbone interact. energy: 6.463 local terms energy: -134.597232 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -365.308457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.308457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.953637 (E_RNA) where: Base-Base interactions energy: -274.611 where: short stacking energy: -105.106 Base-Backbone interact. energy: 0.435 local terms energy: -111.777952 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 20.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -622.333662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.333662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.449777 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.292 local terms energy: -171.539579 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.337 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: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -606.247641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.247641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455633 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -164.164340 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.793 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: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -590.786460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293600 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.699 local terms energy: -151.895318 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -592.553959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980385 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.001 local terms energy: -152.439976 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -592.448184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039805 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.864 local terms energy: -161.920459 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -48.682 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -573.456707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721980 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.126 local terms energy: -149.822825 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -580.527341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325605 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.006 local terms energy: -158.273848 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.798 (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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -563.247768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634174 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.001 local terms energy: -150.236459 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -491.766145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.766145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599312 (E_RNA) where: Base-Base interactions energy: -371.467 where: short stacking energy: -136.672 Base-Backbone interact. energy: 3.744 local terms energy: -126.419131 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -397.284750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.284750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328053 (E_RNA) where: Base-Base interactions energy: -283.681 where: short stacking energy: -101.553 Base-Backbone interact. energy: -1.520 local terms energy: -122.609286 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -619.707013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.707013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.896251 (E_RNA) where: Base-Base interactions energy: -448.736 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -171.158301 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -607.999979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.361124 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.043 local terms energy: -165.579129 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -601.391843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.521324 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.009 local terms energy: -157.824605 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.686776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112021 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.003 local terms energy: -154.356458 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.444 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -584.083804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423658 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -164.707 Base-Backbone interact. energy: 2.445 local terms energy: -151.544667 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -580.198594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428143 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.000 local terms energy: -150.580732 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -562.844090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073158 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.004 local terms energy: -142.196492 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.229 (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: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -569.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059693 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.002 local terms energy: -152.870441 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -489.848414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.848414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.284596 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -133.370 Base-Backbone interact. energy: 0.465 local terms energy: -113.644332 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -387.622998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.349608 (E_RNA) where: Base-Base interactions energy: -300.760 where: short stacking energy: -108.073 Base-Backbone interact. energy: -1.780 local terms energy: -93.133981 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 7.727 (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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -617.545980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.545980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.856500 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.001 local terms energy: -171.066048 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -615.146192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.146192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.334507 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -175.531 Base-Backbone interact. energy: -0.001 local terms energy: -167.975666 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.540 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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -609.423768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.423768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826316 (E_RNA) where: Base-Base interactions energy: -449.915 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.004 local terms energy: -159.907584 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.095 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: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -598.301215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576265 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.041 local terms energy: -162.452173 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.492 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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -583.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874169 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.599324 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.893 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: 497 Temperature: 1.150000 Total energy: -580.116874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532561 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.000 local terms energy: -156.931196 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -564.036351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.628228 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.214 local terms energy: -141.963851 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -562.666693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.666693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.878090 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.001 local terms energy: -144.980973 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -496.146401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.146401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.618574 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.400 local terms energy: -126.252398 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.276 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -390.491347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.491347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.545813 (E_RNA) where: Base-Base interactions energy: -296.394 where: short stacking energy: -118.053 Base-Backbone interact. energy: 2.670 local terms energy: -108.881878 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 11.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -616.903455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.903455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.396846 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.000 local terms energy: -171.942418 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.305 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: 498 Temperature: 0.950000 Total energy: -606.422450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.422450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554112 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.575 local terms energy: -164.944318 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.062 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -604.536931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812215 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.011 local terms energy: -158.800799 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -590.267907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613610 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.000 local terms energy: -158.261531 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.574 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -580.401583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.401583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489970 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -145.266174 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -582.829733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216511 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.012 local terms energy: -148.930027 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -568.552472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.740790 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.002 local terms energy: -142.105517 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -569.607983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.607983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879005 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.002 local terms energy: -131.087137 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -496.104689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.104689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278992 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.079 local terms energy: -124.201729 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -367.835580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.835580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.173794 (E_RNA) where: Base-Base interactions energy: -276.633 where: short stacking energy: -98.634 Base-Backbone interact. energy: -1.865 local terms energy: -104.301256 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 14.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -616.316100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.316100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587047 (E_RNA) where: Base-Base interactions energy: -444.972 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.000 local terms energy: -171.614466 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -52.330 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: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -611.867914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.867914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.066491 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.002 local terms energy: -166.277124 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -607.150633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.150633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343925 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.280 local terms energy: -160.640241 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -597.327131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345264 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.003 local terms energy: -155.261497 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -47.840 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -578.122209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139744 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.009 local terms energy: -153.607819 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -579.363585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727769 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.003 local terms energy: -144.581368 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -580.782088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374006 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.288 local terms energy: -150.848299 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -556.823057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093163 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.334 local terms energy: -138.587629 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -487.233242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667643 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.797 local terms energy: -109.669883 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -374.002360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.002360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.837864 (E_RNA) where: Base-Base interactions energy: -287.927 where: short stacking energy: -105.357 Base-Backbone interact. energy: 7.555 local terms energy: -108.897491 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 12.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -615.808675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.808675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.148011 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.122 local terms energy: -161.155303 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -601.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.886502 (E_RNA) where: Base-Base interactions energy: -445.505 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.001 local terms energy: -156.380128 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -596.443224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947518 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.124 local terms energy: -163.425806 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -601.427140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.589922 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.078 local terms energy: -161.781394 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -586.131174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521561 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.049 local terms energy: -154.140328 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -581.195490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322734 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.004 local terms energy: -153.179113 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -568.152114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474030 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.581 local terms energy: -143.922733 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -551.069290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470728 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.593 local terms energy: -133.608531 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -490.726297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.726297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.215033 (E_RNA) where: Base-Base interactions energy: -362.909 where: short stacking energy: -134.906 Base-Backbone interact. energy: 2.094 local terms energy: -136.065044 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -402.786999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.786999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.117495 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -113.336 Base-Backbone interact. energy: 0.751 local terms energy: -107.876895 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 12.330 (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: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -610.411369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.411369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759351 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.003 local terms energy: -165.052946 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -608.096117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414359 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -176.763 Base-Backbone interact. energy: -0.004 local terms energy: -163.150739 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -52.014 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: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -597.726153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.726153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.176471 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.002 local terms energy: -163.171476 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -593.854102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291099 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.165 local terms energy: -162.579350 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.670 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -592.595102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.739194 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -176.846 Base-Backbone interact. energy: -0.002 local terms energy: -160.156724 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -584.674390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754373 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.012 local terms energy: -146.830186 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -561.311511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540317 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.001 local terms energy: -136.833344 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -498.477455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.477455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782138 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -141.379 Base-Backbone interact. energy: 0.399 local terms energy: -127.416803 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -540.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660011 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.043 local terms energy: -133.905005 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.849 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -405.733934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.733934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.404006 (E_RNA) where: Base-Base interactions energy: -303.347 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.611 local terms energy: -116.123701 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13973347 moves confirmed later: 14167642 all moves confirmed: 28140989 percent of confirmed moves: 3.517624 current total energy: -598.622208 recalc. total energy: -598.622208 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14024425 moves confirmed later: 14217080 all moves confirmed: 28241505 percent of confirmed moves: 3.530188 current total energy: -564.606075 recalc. total energy: -564.606075 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15527382 moves confirmed later: 15755137 all moves confirmed: 31282519 percent of confirmed moves: 3.910315 current total energy: -572.374388 recalc. total energy: -572.374388 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14057558 moves confirmed later: 14253669 all moves confirmed: 28311227 percent of confirmed moves: 3.538903 current total energy: -565.440230 recalc. total energy: -565.440230 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14601917 moves confirmed later: 14803790 all moves confirmed: 29405707 percent of confirmed moves: 3.675713 current total energy: -536.619919 recalc. total energy: -536.619919 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15048499 moves confirmed later: 15272407 all moves confirmed: 30320906 percent of confirmed moves: 3.790113 current total energy: -531.339166 recalc. total energy: -531.339166 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14731297 moves confirmed later: 14955339 all moves confirmed: 29686636 percent of confirmed moves: 3.710830 current total energy: -502.350518 recalc. total energy: -502.350518 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15230998 moves confirmed later: 15472109 all moves confirmed: 30703107 percent of confirmed moves: 3.837888 current total energy: -452.447328 recalc. total energy: -452.447328 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14734090 moves confirmed later: 14958135 all moves confirmed: 29692225 percent of confirmed moves: 3.711528 current total energy: -469.920932 recalc. total energy: -469.920932 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16830182 moves confirmed later: 17106314 all moves confirmed: 33936496 percent of confirmed moves: 4.242062 current total energy: -290.176929 recalc. total energy: -290.176929 out arg RESULTS//1/ID_360-7ed41786_01 Time of doing 8000000 iterations: 7566.932 seconds